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/5S_RNA-2586167a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5S_RNA-2586167a/inputs/seq.fa: 1 curr_seq: _AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........................(((((.(((((((.((((.((..((((((((.(((...))))))))))).)).)))).)))..................)))).)))))....................._ nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 51, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 50, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 47, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 42, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 41, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 39, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 38, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 37, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 36, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 35, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 28, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 27, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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/5S_RNA-2586167a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5S_RNA-2586167a/inputs/seq.fa: 1 curr_seq: _AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........................(((((.(((((((.((((.((..((((((((.(((...))))))))))).)).)))).)))..................)))).)))))....................._ nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 51, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 50, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 47, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 42, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 41, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 39, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 38, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 37, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 36, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 35, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 28, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 27, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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/5S_RNA-2586167a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5S_RNA-2586167a/inputs/seq.fa: 1 curr_seq: _AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........................(((((.(((((((.((((.((..((((((((.(((...))))))))))).)).)))).)))..................)))).)))))....................._ nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 51, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 50, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 47, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 42, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 41, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 39, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 38, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 37, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 36, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 35, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 28, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 27, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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/5S_RNA-2586167a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5S_RNA-2586167a/inputs/seq.fa: 1 curr_seq: _AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........................(((((.(((((((.((((.((..((((((((.(((...))))))))))).)).)))).)))..................)))).)))))....................._ nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 51, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 50, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 47, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 42, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 41, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 39, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 38, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 37, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 36, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 35, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 28, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 27, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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/5S_RNA-2586167a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5S_RNA-2586167a/inputs/seq.fa: 1 curr_seq: _AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........................(((((.(((((((.((((.((..((((((((.(((...))))))))))).)).)))).)))..................)))).)))))....................._ nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 51, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 50, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 47, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 42, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 41, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 39, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 38, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 37, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 36, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 35, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 28, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 27, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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/5S_RNA-2586167a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5S_RNA-2586167a/inputs/seq.fa: 1 curr_seq: _AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........................(((((.(((((((.((((.((..((((((((.(((...))))))))))).)).)))).)))..................)))).)))))....................._ nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 51, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 50, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 47, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 42, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 41, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 39, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 38, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 37, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 36, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 35, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 28, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 27, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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/5S_RNA-2586167a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5S_RNA-2586167a/inputs/seq.fa: 1 curr_seq: _AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........................(((((.(((((((.((((.((..((((((((.(((...))))))))))).)).)))).)))..................)))).)))))....................._ nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 51, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 50, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 47, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 42, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 41, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 39, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 38, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 37, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 36, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 35, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 28, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 27, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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/5S_RNA-2586167a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5S_RNA-2586167a/inputs/seq.fa: 1 curr_seq: _AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........................(((((.(((((((.((((.((..((((((((.(((...))))))))))).)).)))).)))..................)))).)))))....................._ nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 51, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 50, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 47, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 42, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 41, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 39, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 38, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 37, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 36, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 35, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 28, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 27, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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/5S_RNA-2586167a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5S_RNA-2586167a/inputs/seq.fa: 1 curr_seq: _AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........................(((((.(((((((.((((.((..((((((((.(((...))))))))))).)).)))).)))..................)))).)))))....................._ nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 51, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 50, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 47, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 42, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 41, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 39, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 38, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 37, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 36, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 35, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 28, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 27, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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/5S_RNA-2586167a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5S_RNA-2586167a/inputs/seq.fa: 1 curr_seq: _AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUCAGAAUUAUCACACUUUUAACAUACCCAAUCUCAUCUGAUCUUGGAAGCUAAGCAAGGUUGAGCCUGUUUAGUACUUGGAUGGGAGAAUUAUCAUAUGUCUCAUGAGCUUGGGAGACACACUUUGCACUGAAUC 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 137 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: 690 n_atoms_counter: 690 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........................(((((.(((((((.((((.((..((((((((.(((...))))))))))).)).)))).)))..................)))).)))))....................._ nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 51, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 50, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 47, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 42, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 41, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 39, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 38, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 37, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 36, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 35, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 34, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 33, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 31, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 30, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 29, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 28, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 27, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 137.000000 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: 2907.028370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2907.028370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.203637 (E_RNA) where: Base-Base interactions energy: -2.827 where: short stacking energy: -2.827 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 3443.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 2907.028370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2907.028370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.203637 (E_RNA) where: Base-Base interactions energy: -2.827 where: short stacking energy: -2.827 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 3443.232 (S_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: 2907.028370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2907.028370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.203637 (E_RNA) where: Base-Base interactions energy: -2.827 where: short stacking energy: -2.827 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 3443.232 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 2907.028370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2907.028370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.203637 (E_RNA) where: Base-Base interactions energy: -2.827 where: short stacking energy: -2.827 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 3443.232 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 2907.028370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2907.028370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.203637 (E_RNA) where: Base-Base interactions energy: -2.827 where: short stacking energy: -2.827 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 3443.232 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 2907.028370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2907.028370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.203637 (E_RNA) where: Base-Base interactions energy: -2.827 where: short stacking energy: -2.827 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 3443.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 2907.028370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2907.028370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.203637 (E_RNA) where: Base-Base interactions energy: -2.827 where: short stacking energy: -2.827 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 3443.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 2907.028370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2907.028370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.203637 (E_RNA) where: Base-Base interactions energy: -2.827 where: short stacking energy: -2.827 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 3443.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 2907.028370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2907.028370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.203637 (E_RNA) where: Base-Base interactions energy: -2.827 where: short stacking energy: -2.827 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 3443.232 (S_DIST_RNA) chem. 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: 2907.028370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2907.028370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.203637 (E_RNA) where: Base-Base interactions energy: -2.827 where: short stacking energy: -2.827 Base-Backbone interact. energy: -0.000 local terms energy: -533.376934 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 3443.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -919.584477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.584477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.494544 (E_RNA) where: Base-Base interactions energy: -550.650 where: short stacking energy: -260.517 Base-Backbone interact. energy: -1.137 local terms energy: -390.708325 where: bonds (distance) C4'-P energy: -91.720 bonds (distance) P-C4' energy: -93.383 flat angles C4'-P-C4' energy: -91.071 flat angles P-C4'-P energy: -53.116 tors. eta vs tors. theta energy: -61.419 Dist. restrs. and SS energy: 22.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -854.487261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.487261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.972962 (E_RNA) where: Base-Base interactions energy: -508.226 where: short stacking energy: -252.177 Base-Backbone interact. energy: -0.046 local terms energy: -366.700729 where: bonds (distance) C4'-P energy: -81.578 bonds (distance) P-C4' energy: -88.062 flat angles C4'-P-C4' energy: -74.886 flat angles P-C4'-P energy: -48.522 tors. eta vs tors. theta energy: -73.654 Dist. restrs. and SS energy: 20.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -854.764255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.764255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.774091 (E_RNA) where: Base-Base interactions energy: -507.717 where: short stacking energy: -255.155 Base-Backbone interact. energy: -2.169 local terms energy: -355.887893 where: bonds (distance) C4'-P energy: -83.103 bonds (distance) P-C4' energy: -82.340 flat angles C4'-P-C4' energy: -80.547 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -66.246 Dist. restrs. and SS energy: 11.010 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -761.326992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.326992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.827449 (E_RNA) where: Base-Base interactions energy: -447.411 where: short stacking energy: -201.896 Base-Backbone interact. energy: -0.783 local terms energy: -337.633105 where: bonds (distance) C4'-P energy: -88.102 bonds (distance) P-C4' energy: -75.890 flat angles C4'-P-C4' energy: -87.725 flat angles P-C4'-P energy: -43.545 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 24.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -710.407304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.407304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.053146 (E_RNA) where: Base-Base interactions energy: -416.167 where: short stacking energy: -221.011 Base-Backbone interact. energy: 0.136 local terms energy: -325.022164 where: bonds (distance) C4'-P energy: -76.801 bonds (distance) P-C4' energy: -78.615 flat angles C4'-P-C4' energy: -74.104 flat angles P-C4'-P energy: -45.448 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 30.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -602.990727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.990727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.523552 (E_RNA) where: Base-Base interactions energy: -343.875 where: short stacking energy: -166.504 Base-Backbone interact. energy: 0.365 local terms energy: -276.013327 where: bonds (distance) C4'-P energy: -76.284 bonds (distance) P-C4' energy: -71.530 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 16.533 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -652.882593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.882593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.944640 (E_RNA) where: Base-Base interactions energy: -379.773 where: short stacking energy: -172.294 Base-Backbone interact. energy: 1.792 local terms energy: -295.962975 where: bonds (distance) C4'-P energy: -76.400 bonds (distance) P-C4' energy: -71.615 flat angles C4'-P-C4' energy: -68.210 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 21.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -623.597323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.597323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.621515 (E_RNA) where: Base-Base interactions energy: -357.735 where: short stacking energy: -170.961 Base-Backbone interact. energy: -0.664 local terms energy: -283.222823 where: bonds (distance) C4'-P energy: -71.703 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -66.345 flat angles P-C4'-P energy: -53.858 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 18.024 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -538.610452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.610452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.219511 (E_RNA) where: Base-Base interactions energy: -329.221 where: short stacking energy: -145.629 Base-Backbone interact. energy: 2.033 local terms energy: -239.031510 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -71.833 flat angles C4'-P-C4' energy: -67.160 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 27.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -474.685131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.685131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.678194 (E_RNA) where: Base-Base interactions energy: -266.616 where: short stacking energy: -141.871 Base-Backbone interact. energy: 0.677 local terms energy: -234.739668 where: bonds (distance) C4'-P energy: -74.101 bonds (distance) P-C4' energy: -66.915 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 25.993 (S_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: -974.483870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.483870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.216912 (E_RNA) where: Base-Base interactions energy: -609.642 where: short stacking energy: -299.082 Base-Backbone interact. energy: -2.781 local terms energy: -372.794041 where: bonds (distance) C4'-P energy: -86.058 bonds (distance) P-C4' energy: -78.769 flat angles C4'-P-C4' energy: -84.096 flat angles P-C4'-P energy: -60.224 tors. eta vs tors. theta energy: -63.647 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -945.963633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.963633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.611809 (E_RNA) where: Base-Base interactions energy: -577.098 where: short stacking energy: -285.163 Base-Backbone interact. energy: -1.564 local terms energy: -376.949974 where: bonds (distance) C4'-P energy: -84.365 bonds (distance) P-C4' energy: -83.793 flat angles C4'-P-C4' energy: -85.465 flat angles P-C4'-P energy: -54.879 tors. eta vs tors. theta energy: -68.447 Dist. restrs. and SS energy: 9.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -876.115573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.115573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.786010 (E_RNA) where: Base-Base interactions energy: -520.733 where: short stacking energy: -262.138 Base-Backbone interact. energy: -1.599 local terms energy: -369.453984 where: bonds (distance) C4'-P energy: -82.473 bonds (distance) P-C4' energy: -86.619 flat angles C4'-P-C4' energy: -82.126 flat angles P-C4'-P energy: -50.555 tors. eta vs tors. theta energy: -67.681 Dist. restrs. and SS energy: 15.670 (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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -887.120258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.120258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.456392 (E_RNA) where: Base-Base interactions energy: -562.412 where: short stacking energy: -265.318 Base-Backbone interact. energy: -2.163 local terms energy: -332.881444 where: bonds (distance) C4'-P energy: -71.116 bonds (distance) P-C4' energy: -87.301 flat angles C4'-P-C4' energy: -72.406 flat angles P-C4'-P energy: -44.238 tors. eta vs tors. theta energy: -57.820 Dist. restrs. and SS energy: 10.336 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -812.689407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.689407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.534883 (E_RNA) where: Base-Base interactions energy: -505.820 where: short stacking energy: -224.575 Base-Backbone interact. energy: -0.810 local terms energy: -322.905264 where: bonds (distance) C4'-P energy: -74.477 bonds (distance) P-C4' energy: -77.716 flat angles C4'-P-C4' energy: -77.949 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 16.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -802.932003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.932003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.664513 (E_RNA) where: Base-Base interactions energy: -490.100 where: short stacking energy: -220.867 Base-Backbone interact. energy: -1.438 local terms energy: -328.125878 where: bonds (distance) C4'-P energy: -77.832 bonds (distance) P-C4' energy: -81.838 flat angles C4'-P-C4' energy: -70.245 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -58.332 Dist. restrs. and SS energy: 16.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -657.913673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.913673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.118902 (E_RNA) where: Base-Base interactions energy: -372.684 where: short stacking energy: -166.775 Base-Backbone interact. energy: -2.452 local terms energy: -304.982454 where: bonds (distance) C4'-P energy: -87.113 bonds (distance) P-C4' energy: -80.729 flat angles C4'-P-C4' energy: -65.335 flat angles P-C4'-P energy: -47.230 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 22.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -657.611551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.611551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.184315 (E_RNA) where: Base-Base interactions energy: -412.396 where: short stacking energy: -169.092 Base-Backbone interact. energy: 2.404 local terms energy: -258.192770 where: bonds (distance) C4'-P energy: -66.375 bonds (distance) P-C4' energy: -68.271 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -45.174 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 10.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -650.447255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.447255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.861258 (E_RNA) where: Base-Base interactions energy: -391.790 where: short stacking energy: -172.742 Base-Backbone interact. energy: -1.219 local terms energy: -279.852465 where: bonds (distance) C4'-P energy: -77.737 bonds (distance) P-C4' energy: -77.719 flat angles C4'-P-C4' energy: -60.256 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 22.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -551.329541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.329541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.303723 (E_RNA) where: Base-Base interactions energy: -329.615 where: short stacking energy: -139.534 Base-Backbone interact. energy: 1.019 local terms energy: -239.707382 where: bonds (distance) C4'-P energy: -58.000 bonds (distance) P-C4' energy: -72.287 flat angles C4'-P-C4' energy: -64.057 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 16.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1044.016278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.016278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.448419 (E_RNA) where: Base-Base interactions energy: -645.601 where: short stacking energy: -289.368 Base-Backbone interact. energy: 0.170 local terms energy: -406.017175 where: bonds (distance) C4'-P energy: -87.287 bonds (distance) P-C4' energy: -91.578 flat angles C4'-P-C4' energy: -87.145 flat angles P-C4'-P energy: -62.292 tors. eta vs tors. theta energy: -77.715 Dist. restrs. and SS energy: 7.432 (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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -958.207419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.207419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.556581 (E_RNA) where: Base-Base interactions energy: -603.605 where: short stacking energy: -272.785 Base-Backbone interact. energy: -0.365 local terms energy: -361.586323 where: bonds (distance) C4'-P energy: -84.975 bonds (distance) P-C4' energy: -84.320 flat angles C4'-P-C4' energy: -72.157 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -64.208 Dist. restrs. and SS energy: 7.349 (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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -979.123062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.123062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.575463 (E_RNA) where: Base-Base interactions energy: -637.390 where: short stacking energy: -298.360 Base-Backbone interact. energy: -1.171 local terms energy: -358.014149 where: bonds (distance) C4'-P energy: -87.483 bonds (distance) P-C4' energy: -81.199 flat angles C4'-P-C4' energy: -78.179 flat angles P-C4'-P energy: -45.238 tors. eta vs tors. theta energy: -65.915 Dist. restrs. and SS energy: 17.452 (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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -895.202488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.202488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.859034 (E_RNA) where: Base-Base interactions energy: -556.662 where: short stacking energy: -256.326 Base-Backbone interact. energy: 0.666 local terms energy: -359.862603 where: bonds (distance) C4'-P energy: -80.369 bonds (distance) P-C4' energy: -87.467 flat angles C4'-P-C4' energy: -73.519 flat angles P-C4'-P energy: -52.339 tors. eta vs tors. theta energy: -66.169 Dist. restrs. and SS energy: 20.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -851.323132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.323132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.515766 (E_RNA) where: Base-Base interactions energy: -523.178 where: short stacking energy: -250.954 Base-Backbone interact. energy: -1.128 local terms energy: -334.210652 where: bonds (distance) C4'-P energy: -75.387 bonds (distance) P-C4' energy: -72.193 flat angles C4'-P-C4' energy: -82.414 flat angles P-C4'-P energy: -51.343 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -846.478797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.478797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.890541 (E_RNA) where: Base-Base interactions energy: -512.824 where: short stacking energy: -228.413 Base-Backbone interact. energy: -0.138 local terms energy: -337.928047 where: bonds (distance) C4'-P energy: -84.408 bonds (distance) P-C4' energy: -72.632 flat angles C4'-P-C4' energy: -78.141 flat angles P-C4'-P energy: -46.260 tors. eta vs tors. theta energy: -56.487 Dist. restrs. and SS energy: 4.412 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -783.680949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.680949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.350062 (E_RNA) where: Base-Base interactions energy: -491.848 where: short stacking energy: -216.043 Base-Backbone interact. energy: 5.178 local terms energy: -303.679554 where: bonds (distance) C4'-P energy: -65.667 bonds (distance) P-C4' energy: -81.105 flat angles C4'-P-C4' energy: -83.648 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 6.669 (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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -636.751637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.751637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.930621 (E_RNA) where: Base-Base interactions energy: -401.985 where: short stacking energy: -186.532 Base-Backbone interact. energy: 1.726 local terms energy: -256.671947 where: bonds (distance) C4'-P energy: -67.855 bonds (distance) P-C4' energy: -67.206 flat angles C4'-P-C4' energy: -70.959 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 20.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -662.418391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.418391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.816167 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -178.182 Base-Backbone interact. energy: 2.025 local terms energy: -280.335501 where: bonds (distance) C4'-P energy: -70.292 bonds (distance) P-C4' energy: -73.443 flat angles C4'-P-C4' energy: -68.390 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 17.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -635.975264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.975264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.902373 (E_RNA) where: Base-Base interactions energy: -382.546 where: short stacking energy: -176.936 Base-Backbone interact. energy: 1.407 local terms energy: -277.763623 where: bonds (distance) C4'-P energy: -57.873 bonds (distance) P-C4' energy: -89.103 flat angles C4'-P-C4' energy: -60.772 flat angles P-C4'-P energy: -46.445 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: 22.927 (S_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: -1080.551217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.551217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.812970 (E_RNA) where: Base-Base interactions energy: -689.757 where: short stacking energy: -329.997 Base-Backbone interact. energy: -2.030 local terms energy: -402.026356 where: bonds (distance) C4'-P energy: -78.739 bonds (distance) P-C4' energy: -92.146 flat angles C4'-P-C4' energy: -82.845 flat angles P-C4'-P energy: -58.834 tors. eta vs tors. theta energy: -89.462 Dist. restrs. and SS energy: 13.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1067.954968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.954968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.683826 (E_RNA) where: Base-Base interactions energy: -686.534 where: short stacking energy: -301.050 Base-Backbone interact. energy: -1.975 local terms energy: -395.175665 where: bonds (distance) C4'-P energy: -85.614 bonds (distance) P-C4' energy: -82.460 flat angles C4'-P-C4' energy: -89.530 flat angles P-C4'-P energy: -60.245 tors. eta vs tors. theta energy: -77.328 Dist. restrs. and SS energy: 15.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -988.110937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.110937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.941777 (E_RNA) where: Base-Base interactions energy: -628.574 where: short stacking energy: -288.240 Base-Backbone interact. energy: -0.437 local terms energy: -371.930145 where: bonds (distance) C4'-P energy: -89.455 bonds (distance) P-C4' energy: -93.057 flat angles C4'-P-C4' energy: -69.955 flat angles P-C4'-P energy: -48.288 tors. eta vs tors. theta energy: -71.175 Dist. restrs. and SS energy: 12.831 (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: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -963.386395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.386395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.846409 (E_RNA) where: Base-Base interactions energy: -632.646 where: short stacking energy: -268.649 Base-Backbone interact. energy: 0.107 local terms energy: -347.306920 where: bonds (distance) C4'-P energy: -71.463 bonds (distance) P-C4' energy: -77.616 flat angles C4'-P-C4' energy: -77.933 flat angles P-C4'-P energy: -50.906 tors. eta vs tors. theta energy: -69.389 Dist. restrs. and SS energy: 16.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -874.502875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.502875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.884823 (E_RNA) where: Base-Base interactions energy: -549.310 where: short stacking energy: -253.197 Base-Backbone interact. energy: -1.902 local terms energy: -333.673630 where: bonds (distance) C4'-P energy: -79.747 bonds (distance) P-C4' energy: -75.829 flat angles C4'-P-C4' energy: -83.299 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: 10.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -926.060031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.060031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.585443 (E_RNA) where: Base-Base interactions energy: -576.077 where: short stacking energy: -286.785 Base-Backbone interact. energy: -2.740 local terms energy: -350.768064 where: bonds (distance) C4'-P energy: -75.575 bonds (distance) P-C4' energy: -78.032 flat angles C4'-P-C4' energy: -74.538 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -79.126 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -858.804093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.804093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.841425 (E_RNA) where: Base-Base interactions energy: -536.876 where: short stacking energy: -246.193 Base-Backbone interact. energy: -1.847 local terms energy: -330.118533 where: bonds (distance) C4'-P energy: -81.946 bonds (distance) P-C4' energy: -84.065 flat angles C4'-P-C4' energy: -68.398 flat angles P-C4'-P energy: -45.390 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 10.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -737.424773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.424773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.576251 (E_RNA) where: Base-Base interactions energy: -456.069 where: short stacking energy: -207.036 Base-Backbone interact. energy: 0.123 local terms energy: -297.630491 where: bonds (distance) C4'-P energy: -69.708 bonds (distance) P-C4' energy: -68.336 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -50.815 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 16.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -629.827169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.827169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.658966 (E_RNA) where: Base-Base interactions energy: -391.614 where: short stacking energy: -179.325 Base-Backbone interact. energy: -0.606 local terms energy: -250.439584 where: bonds (distance) C4'-P energy: -72.529 bonds (distance) P-C4' energy: -70.731 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -16.559 Dist. restrs. and SS energy: 12.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -709.917028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.917028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.302050 (E_RNA) where: Base-Base interactions energy: -447.671 where: short stacking energy: -194.256 Base-Backbone interact. energy: -1.859 local terms energy: -272.772309 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -77.714 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -46.139 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 12.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1096.956433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.956433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.810875 (E_RNA) where: Base-Base interactions energy: -689.886 where: short stacking energy: -326.671 Base-Backbone interact. energy: -0.889 local terms energy: -418.036009 where: bonds (distance) C4'-P energy: -85.167 bonds (distance) P-C4' energy: -84.343 flat angles C4'-P-C4' energy: -84.168 flat angles P-C4'-P energy: -61.051 tors. eta vs tors. theta energy: -103.307 Dist. restrs. and SS energy: 11.854 (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: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1134.881116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.881116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.761628 (E_RNA) where: Base-Base interactions energy: -740.166 where: short stacking energy: -332.898 Base-Backbone interact. energy: -3.117 local terms energy: -402.479227 where: bonds (distance) C4'-P energy: -92.593 bonds (distance) P-C4' energy: -84.412 flat angles C4'-P-C4' energy: -81.843 flat angles P-C4'-P energy: -52.070 tors. eta vs tors. theta energy: -91.561 Dist. restrs. and SS energy: 10.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -985.049273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.049273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.963700 (E_RNA) where: Base-Base interactions energy: -637.701 where: short stacking energy: -293.656 Base-Backbone interact. energy: 0.306 local terms energy: -356.568976 where: bonds (distance) C4'-P energy: -81.779 bonds (distance) P-C4' energy: -75.269 flat angles C4'-P-C4' energy: -86.973 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -74.590 Dist. restrs. and SS energy: 8.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1005.525475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.525475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.171460 (E_RNA) where: Base-Base interactions energy: -663.342 where: short stacking energy: -304.064 Base-Backbone interact. energy: -1.744 local terms energy: -351.085003 where: bonds (distance) C4'-P energy: -74.326 bonds (distance) P-C4' energy: -76.907 flat angles C4'-P-C4' energy: -86.354 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -72.665 Dist. restrs. and SS energy: 10.646 (S_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: 6 Temperature: 1.100000 Total energy: -1037.227927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.227927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.865678 (E_RNA) where: Base-Base interactions energy: -680.482 where: short stacking energy: -289.395 Base-Backbone interact. energy: -2.791 local terms energy: -354.592953 where: bonds (distance) C4'-P energy: -79.185 bonds (distance) P-C4' energy: -72.971 flat angles C4'-P-C4' energy: -77.776 flat angles P-C4'-P energy: -49.967 tors. eta vs tors. theta energy: -74.694 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -889.310907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.310907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.635458 (E_RNA) where: Base-Base interactions energy: -561.713 where: short stacking energy: -236.211 Base-Backbone interact. energy: -1.100 local terms energy: -333.822920 where: bonds (distance) C4'-P energy: -79.811 bonds (distance) P-C4' energy: -72.029 flat angles C4'-P-C4' energy: -81.048 flat angles P-C4'-P energy: -45.433 tors. eta vs tors. theta energy: -55.501 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: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -813.418382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.418382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.276806 (E_RNA) where: Base-Base interactions energy: -510.700 where: short stacking energy: -221.884 Base-Backbone interact. energy: -2.209 local terms energy: -306.367808 where: bonds (distance) C4'-P energy: -72.520 bonds (distance) P-C4' energy: -71.577 flat angles C4'-P-C4' energy: -67.294 flat angles P-C4'-P energy: -47.283 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -804.031710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.031710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.536668 (E_RNA) where: Base-Base interactions energy: -504.482 where: short stacking energy: -226.093 Base-Backbone interact. energy: 3.627 local terms energy: -312.681614 where: bonds (distance) C4'-P energy: -69.741 bonds (distance) P-C4' energy: -69.100 flat angles C4'-P-C4' energy: -70.808 flat angles P-C4'-P energy: -51.328 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 9.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -792.631965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.631965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.156093 (E_RNA) where: Base-Base interactions energy: -480.095 where: short stacking energy: -233.639 Base-Backbone interact. energy: -1.659 local terms energy: -323.401900 where: bonds (distance) C4'-P energy: -79.583 bonds (distance) P-C4' energy: -85.460 flat angles C4'-P-C4' energy: -70.726 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 12.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -592.327980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.327980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.126641 (E_RNA) where: Base-Base interactions energy: -370.625 where: short stacking energy: -163.471 Base-Backbone interact. energy: -2.498 local terms energy: -234.003408 where: bonds (distance) C4'-P energy: -73.478 bonds (distance) P-C4' energy: -59.722 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 14.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1124.597283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.597283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.176758 (E_RNA) where: Base-Base interactions energy: -725.339 where: short stacking energy: -337.687 Base-Backbone interact. energy: -1.127 local terms energy: -409.711086 where: bonds (distance) C4'-P energy: -86.234 bonds (distance) P-C4' energy: -90.156 flat angles C4'-P-C4' energy: -85.549 flat angles P-C4'-P energy: -53.159 tors. eta vs tors. theta energy: -94.613 Dist. restrs. and SS energy: 11.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1128.224965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.224965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.194627 (E_RNA) where: Base-Base interactions energy: -739.411 where: short stacking energy: -346.554 Base-Backbone interact. energy: -1.658 local terms energy: -399.125257 where: bonds (distance) C4'-P energy: -72.087 bonds (distance) P-C4' energy: -86.896 flat angles C4'-P-C4' energy: -90.239 flat angles P-C4'-P energy: -50.179 tors. eta vs tors. theta energy: -99.724 Dist. restrs. and SS energy: 11.970 (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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1018.353769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.353769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.484665 (E_RNA) where: Base-Base interactions energy: -654.367 where: short stacking energy: -302.681 Base-Backbone interact. energy: -1.199 local terms energy: -370.918375 where: bonds (distance) C4'-P energy: -75.105 bonds (distance) P-C4' energy: -80.332 flat angles C4'-P-C4' energy: -83.862 flat angles P-C4'-P energy: -59.748 tors. eta vs tors. theta energy: -71.871 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: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1114.763570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.763570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.172764 (E_RNA) where: Base-Base interactions energy: -726.222 where: short stacking energy: -305.655 Base-Backbone interact. energy: -0.050 local terms energy: -392.900743 where: bonds (distance) C4'-P energy: -73.775 bonds (distance) P-C4' energy: -86.018 flat angles C4'-P-C4' energy: -90.924 flat angles P-C4'-P energy: -57.003 tors. eta vs tors. theta energy: -85.181 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -961.213035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.213035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.438419 (E_RNA) where: Base-Base interactions energy: -608.524 where: short stacking energy: -262.170 Base-Backbone interact. energy: -0.567 local terms energy: -358.347550 where: bonds (distance) C4'-P energy: -87.810 bonds (distance) P-C4' energy: -83.794 flat angles C4'-P-C4' energy: -80.408 flat angles P-C4'-P energy: -46.469 tors. eta vs tors. theta energy: -59.867 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -864.474429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.474429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.738105 (E_RNA) where: Base-Base interactions energy: -541.902 where: short stacking energy: -244.072 Base-Backbone interact. energy: -0.295 local terms energy: -330.541502 where: bonds (distance) C4'-P energy: -65.340 bonds (distance) P-C4' energy: -84.508 flat angles C4'-P-C4' energy: -79.733 flat angles P-C4'-P energy: -47.804 tors. eta vs tors. theta energy: -53.156 Dist. restrs. and SS energy: 8.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -835.942620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.942620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.778469 (E_RNA) where: Base-Base interactions energy: -522.813 where: short stacking energy: -223.396 Base-Backbone interact. energy: -2.043 local terms energy: -313.922546 where: bonds (distance) C4'-P energy: -79.279 bonds (distance) P-C4' energy: -69.604 flat angles C4'-P-C4' energy: -63.896 flat angles P-C4'-P energy: -55.956 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -816.238589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.238589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.181057 (E_RNA) where: Base-Base interactions energy: -521.799 where: short stacking energy: -226.531 Base-Backbone interact. energy: -0.778 local terms energy: -303.603535 where: bonds (distance) C4'-P energy: -67.999 bonds (distance) P-C4' energy: -71.536 flat angles C4'-P-C4' energy: -74.351 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -57.539 Dist. restrs. and SS energy: 9.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -775.310620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.310620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.935158 (E_RNA) where: Base-Base interactions energy: -471.840 where: short stacking energy: -204.693 Base-Backbone interact. energy: -0.547 local terms energy: -319.547347 where: bonds (distance) C4'-P energy: -70.820 bonds (distance) P-C4' energy: -75.211 flat angles C4'-P-C4' energy: -68.053 flat angles P-C4'-P energy: -56.526 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 16.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -671.264353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.264353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.507229 (E_RNA) where: Base-Base interactions energy: -424.782 where: short stacking energy: -183.510 Base-Backbone interact. energy: -0.335 local terms energy: -268.390315 where: bonds (distance) C4'-P energy: -67.107 bonds (distance) P-C4' energy: -71.850 flat angles C4'-P-C4' energy: -54.906 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 22.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1135.367727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.367727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.372027 (E_RNA) where: Base-Base interactions energy: -731.334 where: short stacking energy: -320.684 Base-Backbone interact. energy: 0.019 local terms energy: -411.057244 where: bonds (distance) C4'-P energy: -80.206 bonds (distance) P-C4' energy: -87.241 flat angles C4'-P-C4' energy: -91.924 flat angles P-C4'-P energy: -55.707 tors. eta vs tors. theta energy: -95.980 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1131.877833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.877833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.115260 (E_RNA) where: Base-Base interactions energy: -747.774 where: short stacking energy: -333.570 Base-Backbone interact. energy: 0.675 local terms energy: -398.016445 where: bonds (distance) C4'-P energy: -79.988 bonds (distance) P-C4' energy: -86.284 flat angles C4'-P-C4' energy: -97.707 flat angles P-C4'-P energy: -52.485 tors. eta vs tors. theta energy: -81.552 Dist. restrs. and SS energy: 13.237 (S_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: 8 Temperature: 1.000000 Total energy: -1123.038730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.038730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.015998 (E_RNA) where: Base-Base interactions energy: -706.376 where: short stacking energy: -335.656 Base-Backbone interact. energy: -1.094 local terms energy: -421.546125 where: bonds (distance) C4'-P energy: -78.929 bonds (distance) P-C4' energy: -78.776 flat angles C4'-P-C4' energy: -98.566 flat angles P-C4'-P energy: -59.940 tors. eta vs tors. theta energy: -105.335 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1014.876655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.876655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.691622 (E_RNA) where: Base-Base interactions energy: -649.319 where: short stacking energy: -281.212 Base-Backbone interact. energy: -0.969 local terms energy: -369.403332 where: bonds (distance) C4'-P energy: -80.849 bonds (distance) P-C4' energy: -74.035 flat angles C4'-P-C4' energy: -80.367 flat angles P-C4'-P energy: -53.607 tors. eta vs tors. theta energy: -80.546 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -930.921059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.921059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.697647 (E_RNA) where: Base-Base interactions energy: -597.796 where: short stacking energy: -281.362 Base-Backbone interact. energy: -0.583 local terms energy: -340.318975 where: bonds (distance) C4'-P energy: -77.981 bonds (distance) P-C4' energy: -69.294 flat angles C4'-P-C4' energy: -82.031 flat angles P-C4'-P energy: -48.438 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: 7.777 (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: 8 Temperature: 1.150000 Total energy: -892.225773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.225773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.790746 (E_RNA) where: Base-Base interactions energy: -562.678 where: short stacking energy: -261.541 Base-Backbone interact. energy: -1.554 local terms energy: -333.558579 where: bonds (distance) C4'-P energy: -69.656 bonds (distance) P-C4' energy: -73.882 flat angles C4'-P-C4' energy: -81.843 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -63.612 Dist. restrs. and SS energy: 5.565 (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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -916.282119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.282119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.362708 (E_RNA) where: Base-Base interactions energy: -593.663 where: short stacking energy: -266.124 Base-Backbone interact. energy: 1.076 local terms energy: -330.775123 where: bonds (distance) C4'-P energy: -70.364 bonds (distance) P-C4' energy: -64.031 flat angles C4'-P-C4' energy: -81.564 flat angles P-C4'-P energy: -51.722 tors. eta vs tors. theta energy: -63.093 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -825.752274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.752274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.642716 (E_RNA) where: Base-Base interactions energy: -532.932 where: short stacking energy: -243.510 Base-Backbone interact. energy: -1.023 local terms energy: -301.687072 where: bonds (distance) C4'-P energy: -58.398 bonds (distance) P-C4' energy: -68.037 flat angles C4'-P-C4' energy: -71.512 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -68.374 Dist. restrs. and SS energy: 9.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -800.722227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.722227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.745733 (E_RNA) where: Base-Base interactions energy: -498.592 where: short stacking energy: -241.090 Base-Backbone interact. energy: -0.352 local terms energy: -317.801685 where: bonds (distance) C4'-P energy: -68.297 bonds (distance) P-C4' energy: -75.363 flat angles C4'-P-C4' energy: -71.728 flat angles P-C4'-P energy: -44.515 tors. eta vs tors. theta energy: -57.898 Dist. restrs. and SS energy: 16.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -712.863268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.863268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.877598 (E_RNA) where: Base-Base interactions energy: -458.822 where: short stacking energy: -198.182 Base-Backbone interact. energy: -1.189 local terms energy: -264.866900 where: bonds (distance) C4'-P energy: -58.465 bonds (distance) P-C4' energy: -63.958 flat angles C4'-P-C4' energy: -66.064 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 12.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1162.907221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.907221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.176044 (E_RNA) where: Base-Base interactions energy: -751.616 where: short stacking energy: -345.951 Base-Backbone interact. energy: 0.210 local terms energy: -419.769919 where: bonds (distance) C4'-P energy: -87.248 bonds (distance) P-C4' energy: -81.797 flat angles C4'-P-C4' energy: -95.599 flat angles P-C4'-P energy: -59.303 tors. eta vs tors. theta energy: -95.824 Dist. restrs. and SS energy: 8.269 (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: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1140.057602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.057602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.625582 (E_RNA) where: Base-Base interactions energy: -753.849 where: short stacking energy: -319.513 Base-Backbone interact. energy: -2.027 local terms energy: -392.749064 where: bonds (distance) C4'-P energy: -83.444 bonds (distance) P-C4' energy: -87.729 flat angles C4'-P-C4' energy: -84.558 flat angles P-C4'-P energy: -57.425 tors. eta vs tors. theta energy: -79.594 Dist. restrs. and SS energy: 8.568 (S_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: 9 Temperature: 1.000000 Total energy: -1154.503585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.503585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.958445 (E_RNA) where: Base-Base interactions energy: -738.262 where: short stacking energy: -343.241 Base-Backbone interact. energy: -1.652 local terms energy: -417.043978 where: bonds (distance) C4'-P energy: -76.290 bonds (distance) P-C4' energy: -82.194 flat angles C4'-P-C4' energy: -89.791 flat angles P-C4'-P energy: -65.492 tors. eta vs tors. theta energy: -103.277 Dist. restrs. and SS energy: 2.455 (S_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: 9 Temperature: 1.050000 Total energy: -1034.461362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.461362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.910329 (E_RNA) where: Base-Base interactions energy: -673.432 where: short stacking energy: -283.776 Base-Backbone interact. energy: -1.873 local terms energy: -366.604726 where: bonds (distance) C4'-P energy: -85.297 bonds (distance) P-C4' energy: -82.608 flat angles C4'-P-C4' energy: -72.279 flat angles P-C4'-P energy: -62.530 tors. eta vs tors. theta energy: -63.891 Dist. restrs. and SS energy: 7.449 (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: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -981.956210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.956210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.119851 (E_RNA) where: Base-Base interactions energy: -619.380 where: short stacking energy: -280.862 Base-Backbone interact. energy: -1.810 local terms energy: -367.930286 where: bonds (distance) C4'-P energy: -79.352 bonds (distance) P-C4' energy: -88.978 flat angles C4'-P-C4' energy: -78.744 flat angles P-C4'-P energy: -48.775 tors. eta vs tors. theta energy: -72.081 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -930.386796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.386796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.506518 (E_RNA) where: Base-Base interactions energy: -582.156 where: short stacking energy: -242.250 Base-Backbone interact. energy: 4.072 local terms energy: -354.423003 where: bonds (distance) C4'-P energy: -74.469 bonds (distance) P-C4' energy: -80.619 flat angles C4'-P-C4' energy: -90.945 flat angles P-C4'-P energy: -51.740 tors. eta vs tors. theta energy: -56.649 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -902.190314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.190314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.168563 (E_RNA) where: Base-Base interactions energy: -560.624 where: short stacking energy: -260.646 Base-Backbone interact. energy: 2.635 local terms energy: -352.179543 where: bonds (distance) C4'-P energy: -84.275 bonds (distance) P-C4' energy: -71.318 flat angles C4'-P-C4' energy: -77.624 flat angles P-C4'-P energy: -54.497 tors. eta vs tors. theta energy: -64.466 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -837.815940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.815940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.515238 (E_RNA) where: Base-Base interactions energy: -536.538 where: short stacking energy: -225.762 Base-Backbone interact. energy: -2.740 local terms energy: -303.237534 where: bonds (distance) C4'-P energy: -61.763 bonds (distance) P-C4' energy: -76.599 flat angles C4'-P-C4' energy: -73.751 flat angles P-C4'-P energy: -42.072 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -804.708102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.708102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.315389 (E_RNA) where: Base-Base interactions energy: -518.225 where: short stacking energy: -231.856 Base-Backbone interact. energy: 3.360 local terms energy: -301.450128 where: bonds (distance) C4'-P energy: -60.939 bonds (distance) P-C4' energy: -78.358 flat angles C4'-P-C4' energy: -68.257 flat angles P-C4'-P energy: -53.650 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 11.607 (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: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -753.460606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.460606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.910633 (E_RNA) where: Base-Base interactions energy: -481.992 where: short stacking energy: -218.580 Base-Backbone interact. energy: 3.594 local terms energy: -291.512698 where: bonds (distance) C4'-P energy: -71.061 bonds (distance) P-C4' energy: -67.631 flat angles C4'-P-C4' energy: -74.832 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -58.834 Dist. restrs. and SS energy: 16.450 (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: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1195.781098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.781098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.307568 (E_RNA) where: Base-Base interactions energy: -796.612 where: short stacking energy: -351.696 Base-Backbone interact. energy: -0.929 local terms energy: -408.765824 where: bonds (distance) C4'-P energy: -82.008 bonds (distance) P-C4' energy: -83.418 flat angles C4'-P-C4' energy: -87.399 flat angles P-C4'-P energy: -66.038 tors. eta vs tors. theta energy: -89.903 Dist. restrs. and SS energy: 10.526 (S_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: 10 Temperature: 0.950000 Total energy: -1147.654536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.654536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.913598 (E_RNA) where: Base-Base interactions energy: -738.025 where: short stacking energy: -316.330 Base-Backbone interact. energy: 2.805 local terms energy: -418.693657 where: bonds (distance) C4'-P energy: -87.205 bonds (distance) P-C4' energy: -84.709 flat angles C4'-P-C4' energy: -87.276 flat angles P-C4'-P energy: -66.482 tors. eta vs tors. theta energy: -93.023 Dist. restrs. and SS energy: 6.259 (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: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1140.472824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.472824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.190356 (E_RNA) where: Base-Base interactions energy: -760.283 where: short stacking energy: -347.337 Base-Backbone interact. energy: -0.738 local terms energy: -382.168944 where: bonds (distance) C4'-P energy: -77.977 bonds (distance) P-C4' energy: -72.972 flat angles C4'-P-C4' energy: -92.705 flat angles P-C4'-P energy: -50.522 tors. eta vs tors. theta energy: -87.993 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1029.371236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.371236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.944931 (E_RNA) where: Base-Base interactions energy: -655.920 where: short stacking energy: -268.171 Base-Backbone interact. energy: -3.188 local terms energy: -379.837075 where: bonds (distance) C4'-P energy: -78.663 bonds (distance) P-C4' energy: -83.742 flat angles C4'-P-C4' energy: -87.540 flat angles P-C4'-P energy: -57.992 tors. eta vs tors. theta energy: -71.900 Dist. restrs. and SS energy: 9.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1041.984747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.984747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.724348 (E_RNA) where: Base-Base interactions energy: -677.013 where: short stacking energy: -308.054 Base-Backbone interact. energy: -1.544 local terms energy: -369.166807 where: bonds (distance) C4'-P energy: -72.532 bonds (distance) P-C4' energy: -81.281 flat angles C4'-P-C4' energy: -89.083 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -81.955 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -949.957951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.957951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.595880 (E_RNA) where: Base-Base interactions energy: -612.255 where: short stacking energy: -265.941 Base-Backbone interact. energy: -2.163 local terms energy: -339.178004 where: bonds (distance) C4'-P energy: -75.335 bonds (distance) P-C4' energy: -68.171 flat angles C4'-P-C4' energy: -79.741 flat angles P-C4'-P energy: -52.596 tors. eta vs tors. theta energy: -63.336 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -891.259266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.259266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.939106 (E_RNA) where: Base-Base interactions energy: -569.100 where: short stacking energy: -270.694 Base-Backbone interact. energy: -1.069 local terms energy: -332.769813 where: bonds (distance) C4'-P energy: -75.547 bonds (distance) P-C4' energy: -65.771 flat angles C4'-P-C4' energy: -82.152 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -67.286 Dist. restrs. and SS energy: 11.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -840.792906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.792906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.295500 (E_RNA) where: Base-Base interactions energy: -529.736 where: short stacking energy: -229.006 Base-Backbone interact. energy: -2.420 local terms energy: -317.139671 where: bonds (distance) C4'-P energy: -64.690 bonds (distance) P-C4' energy: -67.759 flat angles C4'-P-C4' energy: -88.317 flat angles P-C4'-P energy: -45.357 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 8.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -807.823790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.823790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.399727 (E_RNA) where: Base-Base interactions energy: -502.740 where: short stacking energy: -220.186 Base-Backbone interact. energy: -3.228 local terms energy: -311.432209 where: bonds (distance) C4'-P energy: -62.868 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -68.483 flat angles P-C4'-P energy: -52.496 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: 9.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -813.283692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.283692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.691591 (E_RNA) where: Base-Base interactions energy: -523.244 where: short stacking energy: -220.596 Base-Backbone interact. energy: -1.385 local terms energy: -297.062082 where: bonds (distance) C4'-P energy: -64.433 bonds (distance) P-C4' energy: -77.702 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -56.108 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1195.627006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.627006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.781744 (E_RNA) where: Base-Base interactions energy: -788.989 where: short stacking energy: -343.808 Base-Backbone interact. energy: -1.066 local terms energy: -419.727098 where: bonds (distance) C4'-P energy: -87.273 bonds (distance) P-C4' energy: -97.559 flat angles C4'-P-C4' energy: -87.810 flat angles P-C4'-P energy: -60.211 tors. eta vs tors. theta energy: -86.874 Dist. restrs. and SS energy: 14.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1207.907145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.907145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.746586 (E_RNA) where: Base-Base interactions energy: -785.008 where: short stacking energy: -343.253 Base-Backbone interact. energy: -2.417 local terms energy: -422.321454 where: bonds (distance) C4'-P energy: -97.475 bonds (distance) P-C4' energy: -78.803 flat angles C4'-P-C4' energy: -88.505 flat angles P-C4'-P energy: -59.311 tors. eta vs tors. theta energy: -98.228 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: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1146.421937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.421937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.669917 (E_RNA) where: Base-Base interactions energy: -722.749 where: short stacking energy: -339.840 Base-Backbone interact. energy: -0.458 local terms energy: -425.462908 where: bonds (distance) C4'-P energy: -79.850 bonds (distance) P-C4' energy: -84.756 flat angles C4'-P-C4' energy: -93.654 flat angles P-C4'-P energy: -62.727 tors. eta vs tors. theta energy: -104.476 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1062.447292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.447292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.567557 (E_RNA) where: Base-Base interactions energy: -695.372 where: short stacking energy: -326.932 Base-Backbone interact. energy: -0.310 local terms energy: -376.885524 where: bonds (distance) C4'-P energy: -83.159 bonds (distance) P-C4' energy: -75.263 flat angles C4'-P-C4' energy: -78.295 flat angles P-C4'-P energy: -57.946 tors. eta vs tors. theta energy: -82.223 Dist. restrs. and SS energy: 10.120 (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: 11 Temperature: 1.100000 Total energy: -976.585712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.585712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.079244 (E_RNA) where: Base-Base interactions energy: -633.204 where: short stacking energy: -275.550 Base-Backbone interact. energy: 1.588 local terms energy: -351.463358 where: bonds (distance) C4'-P energy: -73.738 bonds (distance) P-C4' energy: -87.508 flat angles C4'-P-C4' energy: -69.329 flat angles P-C4'-P energy: -56.386 tors. eta vs tors. theta energy: -64.503 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -975.771291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.771291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.515579 (E_RNA) where: Base-Base interactions energy: -649.777 where: short stacking energy: -283.694 Base-Backbone interact. energy: -1.022 local terms energy: -332.716063 where: bonds (distance) C4'-P energy: -64.053 bonds (distance) P-C4' energy: -72.462 flat angles C4'-P-C4' energy: -74.988 flat angles P-C4'-P energy: -54.641 tors. eta vs tors. theta energy: -66.573 Dist. restrs. and SS energy: 7.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -950.945256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.945256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.697884 (E_RNA) where: Base-Base interactions energy: -603.047 where: short stacking energy: -262.424 Base-Backbone interact. energy: 0.170 local terms energy: -351.821250 where: bonds (distance) C4'-P energy: -81.589 bonds (distance) P-C4' energy: -82.859 flat angles C4'-P-C4' energy: -66.898 flat angles P-C4'-P energy: -62.110 tors. eta vs tors. theta energy: -58.365 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: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -857.383152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.383152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.188131 (E_RNA) where: Base-Base interactions energy: -562.318 where: short stacking energy: -260.965 Base-Backbone interact. energy: -1.616 local terms energy: -298.254767 where: bonds (distance) C4'-P energy: -71.528 bonds (distance) P-C4' energy: -63.163 flat angles C4'-P-C4' energy: -76.411 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -62.212 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -861.771850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.771850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.211510 (E_RNA) where: Base-Base interactions energy: -571.566 where: short stacking energy: -242.794 Base-Backbone interact. energy: -1.085 local terms energy: -293.560307 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -73.698 flat angles C4'-P-C4' energy: -63.360 flat angles P-C4'-P energy: -49.141 tors. eta vs tors. theta energy: -53.619 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -747.340725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.340725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.518356 (E_RNA) where: Base-Base interactions energy: -500.109 where: short stacking energy: -227.106 Base-Backbone interact. energy: 1.828 local terms energy: -264.237234 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -74.794 flat angles C4'-P-C4' energy: -60.246 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 15.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1252.302308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.302308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.158275 (E_RNA) where: Base-Base interactions energy: -842.337 where: short stacking energy: -357.131 Base-Backbone interact. energy: -1.080 local terms energy: -419.741720 where: bonds (distance) C4'-P energy: -84.247 bonds (distance) P-C4' energy: -88.683 flat angles C4'-P-C4' energy: -89.588 flat angles P-C4'-P energy: -60.870 tors. eta vs tors. theta energy: -96.355 Dist. restrs. and SS energy: 10.856 (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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1172.663763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.663763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.314384 (E_RNA) where: Base-Base interactions energy: -775.016 where: short stacking energy: -343.542 Base-Backbone interact. energy: -0.908 local terms energy: -401.389990 where: bonds (distance) C4'-P energy: -92.058 bonds (distance) P-C4' energy: -70.220 flat angles C4'-P-C4' energy: -91.846 flat angles P-C4'-P energy: -50.285 tors. eta vs tors. theta energy: -96.980 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1123.233621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.233621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.147951 (E_RNA) where: Base-Base interactions energy: -710.785 where: short stacking energy: -308.961 Base-Backbone interact. energy: -2.233 local terms energy: -413.130204 where: bonds (distance) C4'-P energy: -90.597 bonds (distance) P-C4' energy: -86.643 flat angles C4'-P-C4' energy: -89.224 flat angles P-C4'-P energy: -54.149 tors. eta vs tors. theta energy: -92.517 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1135.986818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.986818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.817247 (E_RNA) where: Base-Base interactions energy: -751.312 where: short stacking energy: -326.028 Base-Backbone interact. energy: -3.869 local terms energy: -384.635701 where: bonds (distance) C4'-P energy: -71.123 bonds (distance) P-C4' energy: -81.843 flat angles C4'-P-C4' energy: -87.144 flat angles P-C4'-P energy: -53.137 tors. eta vs tors. theta energy: -91.388 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -957.167366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.167366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.167469 (E_RNA) where: Base-Base interactions energy: -596.938 where: short stacking energy: -244.778 Base-Backbone interact. energy: -0.015 local terms energy: -366.214156 where: bonds (distance) C4'-P energy: -73.617 bonds (distance) P-C4' energy: -75.332 flat angles C4'-P-C4' energy: -90.683 flat angles P-C4'-P energy: -56.762 tors. eta vs tors. theta energy: -69.821 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -961.110620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.110620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.743771 (E_RNA) where: Base-Base interactions energy: -610.530 where: short stacking energy: -268.407 Base-Backbone interact. energy: 0.011 local terms energy: -354.224674 where: bonds (distance) C4'-P energy: -79.126 bonds (distance) P-C4' energy: -86.471 flat angles C4'-P-C4' energy: -85.492 flat angles P-C4'-P energy: -46.307 tors. eta vs tors. theta energy: -56.828 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -927.551938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.551938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.596919 (E_RNA) where: Base-Base interactions energy: -595.133 where: short stacking energy: -264.104 Base-Backbone interact. energy: -1.627 local terms energy: -338.837048 where: bonds (distance) C4'-P energy: -70.605 bonds (distance) P-C4' energy: -77.251 flat angles C4'-P-C4' energy: -79.514 flat angles P-C4'-P energy: -54.581 tors. eta vs tors. theta energy: -56.885 Dist. restrs. and SS energy: 8.045 (S_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: 12 Temperature: 1.250000 Total energy: -879.573150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.573150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.936094 (E_RNA) where: Base-Base interactions energy: -548.600 where: short stacking energy: -238.526 Base-Backbone interact. energy: -0.785 local terms energy: -333.550969 where: bonds (distance) C4'-P energy: -79.647 bonds (distance) P-C4' energy: -77.745 flat angles C4'-P-C4' energy: -76.793 flat angles P-C4'-P energy: -50.380 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 3.363 (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: 12 Temperature: 1.300000 Total energy: -862.950661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.950661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.069021 (E_RNA) where: Base-Base interactions energy: -570.275 where: short stacking energy: -238.858 Base-Backbone interact. energy: -0.664 local terms energy: -296.130175 where: bonds (distance) C4'-P energy: -57.086 bonds (distance) P-C4' energy: -60.597 flat angles C4'-P-C4' energy: -75.665 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -58.426 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -757.334340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.334340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.346554 (E_RNA) where: Base-Base interactions energy: -489.779 where: short stacking energy: -206.961 Base-Backbone interact. energy: -0.427 local terms energy: -275.140883 where: bonds (distance) C4'-P energy: -59.661 bonds (distance) P-C4' energy: -68.227 flat angles C4'-P-C4' energy: -64.592 flat angles P-C4'-P energy: -47.598 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1252.911782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.911782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.259135 (E_RNA) where: Base-Base interactions energy: -844.458 where: short stacking energy: -336.581 Base-Backbone interact. energy: -1.277 local terms energy: -419.524810 where: bonds (distance) C4'-P energy: -85.699 bonds (distance) P-C4' energy: -86.665 flat angles C4'-P-C4' energy: -92.313 flat angles P-C4'-P energy: -60.951 tors. eta vs tors. theta energy: -93.897 Dist. restrs. and SS energy: 12.347 (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: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1188.479324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.479324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.113814 (E_RNA) where: Base-Base interactions energy: -769.684 where: short stacking energy: -354.246 Base-Backbone interact. energy: 1.325 local terms energy: -423.754983 where: bonds (distance) C4'-P energy: -82.042 bonds (distance) P-C4' energy: -93.863 flat angles C4'-P-C4' energy: -88.641 flat angles P-C4'-P energy: -60.246 tors. eta vs tors. theta energy: -98.963 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1154.874570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.874570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.347511 (E_RNA) where: Base-Base interactions energy: -737.943 where: short stacking energy: -363.080 Base-Backbone interact. energy: 0.586 local terms energy: -418.990264 where: bonds (distance) C4'-P energy: -85.638 bonds (distance) P-C4' energy: -82.819 flat angles C4'-P-C4' energy: -95.652 flat angles P-C4'-P energy: -58.759 tors. eta vs tors. theta energy: -96.122 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1171.052479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.052479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.136480 (E_RNA) where: Base-Base interactions energy: -792.480 where: short stacking energy: -315.720 Base-Backbone interact. energy: -0.148 local terms energy: -383.509112 where: bonds (distance) C4'-P energy: -77.480 bonds (distance) P-C4' energy: -85.401 flat angles C4'-P-C4' energy: -75.938 flat angles P-C4'-P energy: -49.379 tors. eta vs tors. theta energy: -95.310 Dist. restrs. and SS energy: 5.084 (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: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -980.117925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.117925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.435618 (E_RNA) where: Base-Base interactions energy: -639.431 where: short stacking energy: -269.418 Base-Backbone interact. energy: -2.587 local terms energy: -340.417904 where: bonds (distance) C4'-P energy: -59.820 bonds (distance) P-C4' energy: -72.727 flat angles C4'-P-C4' energy: -81.304 flat angles P-C4'-P energy: -58.177 tors. eta vs tors. theta energy: -68.389 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -966.734065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.734065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.521024 (E_RNA) where: Base-Base interactions energy: -628.946 where: short stacking energy: -295.868 Base-Backbone interact. energy: 1.582 local terms energy: -342.156830 where: bonds (distance) C4'-P energy: -80.755 bonds (distance) P-C4' energy: -67.901 flat angles C4'-P-C4' energy: -75.934 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -80.856 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -917.982204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.982204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.513761 (E_RNA) where: Base-Base interactions energy: -608.793 where: short stacking energy: -274.077 Base-Backbone interact. energy: 6.836 local terms energy: -321.557055 where: bonds (distance) C4'-P energy: -60.640 bonds (distance) P-C4' energy: -74.540 flat angles C4'-P-C4' energy: -77.247 flat angles P-C4'-P energy: -51.082 tors. eta vs tors. theta energy: -58.047 Dist. restrs. and SS energy: 5.532 (S_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: -885.558379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.558379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.152707 (E_RNA) where: Base-Base interactions energy: -591.218 where: short stacking energy: -276.604 Base-Backbone interact. energy: 0.964 local terms energy: -304.899149 where: bonds (distance) C4'-P energy: -58.887 bonds (distance) P-C4' energy: -69.782 flat angles C4'-P-C4' energy: -71.672 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -64.831 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: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -869.813967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.813967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.152209 (E_RNA) where: Base-Base interactions energy: -569.873 where: short stacking energy: -226.968 Base-Backbone interact. energy: 0.859 local terms energy: -304.137793 where: bonds (distance) C4'-P energy: -60.094 bonds (distance) P-C4' energy: -75.999 flat angles C4'-P-C4' energy: -64.904 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -61.643 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -755.041937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.041937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.358105 (E_RNA) where: Base-Base interactions energy: -469.561 where: short stacking energy: -193.478 Base-Backbone interact. energy: 5.416 local terms energy: -298.213413 where: bonds (distance) C4'-P energy: -66.745 bonds (distance) P-C4' energy: -90.566 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -46.688 tors. eta vs tors. theta energy: -43.117 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: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1301.447700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.447700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.229704 (E_RNA) where: Base-Base interactions energy: -878.963 where: short stacking energy: -396.197 Base-Backbone interact. energy: -0.289 local terms energy: -425.977661 where: bonds (distance) C4'-P energy: -84.964 bonds (distance) P-C4' energy: -78.050 flat angles C4'-P-C4' energy: -98.401 flat angles P-C4'-P energy: -60.791 tors. eta vs tors. theta energy: -103.773 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1206.757002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.757002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.687115 (E_RNA) where: Base-Base interactions energy: -833.016 where: short stacking energy: -326.536 Base-Backbone interact. energy: -0.952 local terms energy: -384.719525 where: bonds (distance) C4'-P energy: -75.884 bonds (distance) P-C4' energy: -72.252 flat angles C4'-P-C4' energy: -93.622 flat angles P-C4'-P energy: -52.705 tors. eta vs tors. theta energy: -90.256 Dist. restrs. and SS energy: 11.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1256.628954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.628954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.491542 (E_RNA) where: Base-Base interactions energy: -860.295 where: short stacking energy: -360.380 Base-Backbone interact. energy: -0.771 local terms energy: -402.425844 where: bonds (distance) C4'-P energy: -73.127 bonds (distance) P-C4' energy: -86.239 flat angles C4'-P-C4' energy: -86.256 flat angles P-C4'-P energy: -55.774 tors. eta vs tors. theta energy: -101.031 Dist. restrs. and SS energy: 6.863 (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: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1107.849811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.849811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.377775 (E_RNA) where: Base-Base interactions energy: -704.637 where: short stacking energy: -309.726 Base-Backbone interact. energy: -1.310 local terms energy: -403.430489 where: bonds (distance) C4'-P energy: -83.282 bonds (distance) P-C4' energy: -84.714 flat angles C4'-P-C4' energy: -92.622 flat angles P-C4'-P energy: -56.563 tors. eta vs tors. theta energy: -86.249 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: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -973.325171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.325171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.657801 (E_RNA) where: Base-Base interactions energy: -624.180 where: short stacking energy: -277.875 Base-Backbone interact. energy: 1.629 local terms energy: -361.106661 where: bonds (distance) C4'-P energy: -72.646 bonds (distance) P-C4' energy: -73.542 flat angles C4'-P-C4' energy: -84.383 flat angles P-C4'-P energy: -59.141 tors. eta vs tors. theta energy: -71.394 Dist. restrs. and SS energy: 10.333 (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: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -973.405594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.405594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.367157 (E_RNA) where: Base-Base interactions energy: -610.033 where: short stacking energy: -276.990 Base-Backbone interact. energy: -1.005 local terms energy: -364.328840 where: bonds (distance) C4'-P energy: -80.483 bonds (distance) P-C4' energy: -83.233 flat angles C4'-P-C4' energy: -74.137 flat angles P-C4'-P energy: -61.401 tors. eta vs tors. theta energy: -65.075 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -928.500218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.500218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.832514 (E_RNA) where: Base-Base interactions energy: -612.627 where: short stacking energy: -261.496 Base-Backbone interact. energy: -0.555 local terms energy: -320.650613 where: bonds (distance) C4'-P energy: -82.591 bonds (distance) P-C4' energy: -79.461 flat angles C4'-P-C4' energy: -59.760 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -56.870 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -919.066949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.066949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.959613 (E_RNA) where: Base-Base interactions energy: -583.056 where: short stacking energy: -243.726 Base-Backbone interact. energy: -0.264 local terms energy: -338.639845 where: bonds (distance) C4'-P energy: -77.969 bonds (distance) P-C4' energy: -72.663 flat angles C4'-P-C4' energy: -72.589 flat angles P-C4'-P energy: -52.882 tors. eta vs tors. theta energy: -62.537 Dist. restrs. and SS energy: 2.893 (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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -871.547830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.547830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.873293 (E_RNA) where: Base-Base interactions energy: -573.275 where: short stacking energy: -255.924 Base-Backbone interact. energy: 3.323 local terms energy: -308.921268 where: bonds (distance) C4'-P energy: -85.418 bonds (distance) P-C4' energy: -73.680 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -64.464 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: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -824.133412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.133412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.705706 (E_RNA) where: Base-Base interactions energy: -554.082 where: short stacking energy: -240.547 Base-Backbone interact. energy: -0.360 local terms energy: -276.262994 where: bonds (distance) C4'-P energy: -64.360 bonds (distance) P-C4' energy: -73.975 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1278.684360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.684360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.123455 (E_RNA) where: Base-Base interactions energy: -859.778 where: short stacking energy: -372.732 Base-Backbone interact. energy: -0.314 local terms energy: -422.031334 where: bonds (distance) C4'-P energy: -87.963 bonds (distance) P-C4' energy: -91.825 flat angles C4'-P-C4' energy: -83.573 flat angles P-C4'-P energy: -54.440 tors. eta vs tors. theta energy: -104.231 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1273.881909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.881909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.526859 (E_RNA) where: Base-Base interactions energy: -851.062 where: short stacking energy: -387.462 Base-Backbone interact. energy: 0.438 local terms energy: -427.903648 where: bonds (distance) C4'-P energy: -78.221 bonds (distance) P-C4' energy: -80.658 flat angles C4'-P-C4' energy: -93.221 flat angles P-C4'-P energy: -67.774 tors. eta vs tors. theta energy: -108.029 Dist. restrs. and SS energy: 4.645 (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: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1164.818663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.818663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.736410 (E_RNA) where: Base-Base interactions energy: -775.589 where: short stacking energy: -327.481 Base-Backbone interact. energy: -1.222 local terms energy: -397.925424 where: bonds (distance) C4'-P energy: -70.413 bonds (distance) P-C4' energy: -84.152 flat angles C4'-P-C4' energy: -93.655 flat angles P-C4'-P energy: -58.056 tors. eta vs tors. theta energy: -91.650 Dist. restrs. and SS energy: 9.918 (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: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1117.278747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.278747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.425693 (E_RNA) where: Base-Base interactions energy: -737.029 where: short stacking energy: -332.265 Base-Backbone interact. energy: -1.370 local terms energy: -381.026049 where: bonds (distance) C4'-P energy: -72.703 bonds (distance) P-C4' energy: -87.529 flat angles C4'-P-C4' energy: -84.031 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -90.683 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: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -986.446662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.446662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.924033 (E_RNA) where: Base-Base interactions energy: -614.032 where: short stacking energy: -277.846 Base-Backbone interact. energy: -2.316 local terms energy: -375.575890 where: bonds (distance) C4'-P energy: -86.293 bonds (distance) P-C4' energy: -87.165 flat angles C4'-P-C4' energy: -84.376 flat angles P-C4'-P energy: -51.940 tors. eta vs tors. theta energy: -65.802 Dist. restrs. and SS energy: 5.477 (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: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -991.348371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.348371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.872711 (E_RNA) where: Base-Base interactions energy: -652.381 where: short stacking energy: -297.422 Base-Backbone interact. energy: -1.852 local terms energy: -341.639094 where: bonds (distance) C4'-P energy: -63.294 bonds (distance) P-C4' energy: -72.736 flat angles C4'-P-C4' energy: -79.842 flat angles P-C4'-P energy: -48.006 tors. eta vs tors. theta energy: -77.761 Dist. restrs. and SS energy: 4.524 (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: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -964.085086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.085086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.518032 (E_RNA) where: Base-Base interactions energy: -614.963 where: short stacking energy: -278.971 Base-Backbone interact. energy: -0.838 local terms energy: -351.717813 where: bonds (distance) C4'-P energy: -77.583 bonds (distance) P-C4' energy: -76.413 flat angles C4'-P-C4' energy: -80.022 flat angles P-C4'-P energy: -47.896 tors. eta vs tors. theta energy: -69.803 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -915.530949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.530949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.223817 (E_RNA) where: Base-Base interactions energy: -579.690 where: short stacking energy: -258.656 Base-Backbone interact. energy: -2.149 local terms energy: -342.385314 where: bonds (distance) C4'-P energy: -63.624 bonds (distance) P-C4' energy: -70.707 flat angles C4'-P-C4' energy: -79.492 flat angles P-C4'-P energy: -58.098 tors. eta vs tors. theta energy: -70.465 Dist. restrs. and SS energy: 8.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -888.558842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.558842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.539166 (E_RNA) where: Base-Base interactions energy: -560.982 where: short stacking energy: -255.811 Base-Backbone interact. energy: 3.778 local terms energy: -335.334928 where: bonds (distance) C4'-P energy: -75.580 bonds (distance) P-C4' energy: -70.359 flat angles C4'-P-C4' energy: -85.804 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -62.001 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: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -828.254917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.254917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.038889 (E_RNA) where: Base-Base interactions energy: -525.476 where: short stacking energy: -237.224 Base-Backbone interact. energy: -2.265 local terms energy: -311.297785 where: bonds (distance) C4'-P energy: -64.825 bonds (distance) P-C4' energy: -82.141 flat angles C4'-P-C4' energy: -64.013 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -72.101 Dist. restrs. and SS energy: 10.784 (S_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: 16 Temperature: 0.900000 Total energy: -1328.721244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.721244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.601007 (E_RNA) where: Base-Base interactions energy: -895.314 where: short stacking energy: -367.649 Base-Backbone interact. energy: -3.045 local terms energy: -435.242354 where: bonds (distance) C4'-P energy: -86.557 bonds (distance) P-C4' energy: -76.087 flat angles C4'-P-C4' energy: -99.172 flat angles P-C4'-P energy: -67.170 tors. eta vs tors. theta energy: -106.256 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1255.327457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.327457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.531289 (E_RNA) where: Base-Base interactions energy: -849.537 where: short stacking energy: -375.503 Base-Backbone interact. energy: 0.352 local terms energy: -408.346147 where: bonds (distance) C4'-P energy: -76.201 bonds (distance) P-C4' energy: -79.477 flat angles C4'-P-C4' energy: -94.561 flat angles P-C4'-P energy: -61.320 tors. eta vs tors. theta energy: -96.788 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1154.516522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.516522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.709509 (E_RNA) where: Base-Base interactions energy: -790.866 where: short stacking energy: -350.310 Base-Backbone interact. energy: -3.084 local terms energy: -372.760099 where: bonds (distance) C4'-P energy: -63.984 bonds (distance) P-C4' energy: -81.176 flat angles C4'-P-C4' energy: -93.303 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -89.137 Dist. restrs. and SS energy: 12.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1129.528420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.528420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.888729 (E_RNA) where: Base-Base interactions energy: -735.933 where: short stacking energy: -355.129 Base-Backbone interact. energy: -1.419 local terms energy: -395.537237 where: bonds (distance) C4'-P energy: -77.620 bonds (distance) P-C4' energy: -76.079 flat angles C4'-P-C4' energy: -81.274 flat angles P-C4'-P energy: -60.755 tors. eta vs tors. theta energy: -99.810 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1080.097084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.097084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.910026 (E_RNA) where: Base-Base interactions energy: -717.402 where: short stacking energy: -291.374 Base-Backbone interact. energy: 1.324 local terms energy: -372.831867 where: bonds (distance) C4'-P energy: -81.745 bonds (distance) P-C4' energy: -91.446 flat angles C4'-P-C4' energy: -72.846 flat angles P-C4'-P energy: -46.976 tors. eta vs tors. theta energy: -79.819 Dist. restrs. and SS energy: 8.813 (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: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -966.893356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.893356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.305347 (E_RNA) where: Base-Base interactions energy: -634.211 where: short stacking energy: -267.362 Base-Backbone interact. energy: -3.145 local terms energy: -337.948990 where: bonds (distance) C4'-P energy: -83.661 bonds (distance) P-C4' energy: -68.655 flat angles C4'-P-C4' energy: -65.220 flat angles P-C4'-P energy: -49.263 tors. eta vs tors. theta energy: -71.150 Dist. restrs. and SS energy: 8.412 (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: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -952.751192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.751192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.909731 (E_RNA) where: Base-Base interactions energy: -607.250 where: short stacking energy: -292.301 Base-Backbone interact. energy: 0.081 local terms energy: -350.740512 where: bonds (distance) C4'-P energy: -80.707 bonds (distance) P-C4' energy: -75.066 flat angles C4'-P-C4' energy: -81.405 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -75.134 Dist. restrs. and SS energy: 5.159 (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: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -940.770345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.770345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.954526 (E_RNA) where: Base-Base interactions energy: -617.874 where: short stacking energy: -276.148 Base-Backbone interact. energy: -1.866 local terms energy: -324.213881 where: bonds (distance) C4'-P energy: -67.339 bonds (distance) P-C4' energy: -70.424 flat angles C4'-P-C4' energy: -75.158 flat angles P-C4'-P energy: -48.593 tors. eta vs tors. theta energy: -62.699 Dist. restrs. and SS energy: 3.184 (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: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -877.095602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.095602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.693219 (E_RNA) where: Base-Base interactions energy: -555.133 where: short stacking energy: -238.223 Base-Backbone interact. energy: -2.463 local terms energy: -323.096724 where: bonds (distance) C4'-P energy: -72.046 bonds (distance) P-C4' energy: -75.332 flat angles C4'-P-C4' energy: -70.131 flat angles P-C4'-P energy: -47.277 tors. eta vs tors. theta energy: -58.311 Dist. restrs. and SS energy: 3.598 (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: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -810.131610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.131610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.140470 (E_RNA) where: Base-Base interactions energy: -536.332 where: short stacking energy: -222.840 Base-Backbone interact. energy: 1.719 local terms energy: -280.527902 where: bonds (distance) C4'-P energy: -78.534 bonds (distance) P-C4' energy: -63.780 flat angles C4'-P-C4' energy: -65.217 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 5.009 (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: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1338.329332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.329332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.969366 (E_RNA) where: Base-Base interactions energy: -910.852 where: short stacking energy: -364.361 Base-Backbone interact. energy: -4.115 local terms energy: -429.002222 where: bonds (distance) C4'-P energy: -85.095 bonds (distance) P-C4' energy: -81.901 flat angles C4'-P-C4' energy: -89.855 flat angles P-C4'-P energy: -60.885 tors. eta vs tors. theta energy: -111.266 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1262.585037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.585037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.965361 (E_RNA) where: Base-Base interactions energy: -840.463 where: short stacking energy: -363.799 Base-Backbone interact. energy: -2.168 local terms energy: -422.334702 where: bonds (distance) C4'-P energy: -85.093 bonds (distance) P-C4' energy: -80.412 flat angles C4'-P-C4' energy: -89.871 flat angles P-C4'-P energy: -60.540 tors. eta vs tors. theta energy: -106.419 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: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1128.399478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.399478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.105958 (E_RNA) where: Base-Base interactions energy: -750.701 where: short stacking energy: -331.314 Base-Backbone interact. energy: -3.378 local terms energy: -384.026617 where: bonds (distance) C4'-P energy: -82.702 bonds (distance) P-C4' energy: -74.475 flat angles C4'-P-C4' energy: -92.062 flat angles P-C4'-P energy: -55.642 tors. eta vs tors. theta energy: -79.144 Dist. restrs. and SS energy: 9.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1127.558582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.558582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.463190 (E_RNA) where: Base-Base interactions energy: -753.055 where: short stacking energy: -341.703 Base-Backbone interact. energy: -0.599 local terms energy: -377.810035 where: bonds (distance) C4'-P energy: -75.681 bonds (distance) P-C4' energy: -61.539 flat angles C4'-P-C4' energy: -92.603 flat angles P-C4'-P energy: -57.560 tors. eta vs tors. theta energy: -90.427 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1116.871758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.871758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.402582 (E_RNA) where: Base-Base interactions energy: -740.761 where: short stacking energy: -318.218 Base-Backbone interact. energy: -1.682 local terms energy: -379.959493 where: bonds (distance) C4'-P energy: -88.998 bonds (distance) P-C4' energy: -82.654 flat angles C4'-P-C4' energy: -81.385 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -90.823 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1000.045768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.045768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.235173 (E_RNA) where: Base-Base interactions energy: -657.658 where: short stacking energy: -325.645 Base-Backbone interact. energy: 4.050 local terms energy: -351.627518 where: bonds (distance) C4'-P energy: -80.011 bonds (distance) P-C4' energy: -65.578 flat angles C4'-P-C4' energy: -66.473 flat angles P-C4'-P energy: -51.510 tors. eta vs tors. theta energy: -88.056 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -936.433278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.433278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.563116 (E_RNA) where: Base-Base interactions energy: -606.063 where: short stacking energy: -278.024 Base-Backbone interact. energy: -0.596 local terms energy: -336.903962 where: bonds (distance) C4'-P energy: -68.985 bonds (distance) P-C4' energy: -78.250 flat angles C4'-P-C4' energy: -77.165 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -71.187 Dist. restrs. and SS energy: 7.130 (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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -940.392776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.392776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.679478 (E_RNA) where: Base-Base interactions energy: -593.076 where: short stacking energy: -252.244 Base-Backbone interact. energy: -1.995 local terms energy: -351.608659 where: bonds (distance) C4'-P energy: -74.547 bonds (distance) P-C4' energy: -77.531 flat angles C4'-P-C4' energy: -83.347 flat angles P-C4'-P energy: -54.994 tors. eta vs tors. theta energy: -61.190 Dist. restrs. and SS energy: 6.287 (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: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -877.655820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.655820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.089474 (E_RNA) where: Base-Base interactions energy: -593.394 where: short stacking energy: -270.306 Base-Backbone interact. energy: 0.003 local terms energy: -288.699148 where: bonds (distance) C4'-P energy: -60.672 bonds (distance) P-C4' energy: -56.863 flat angles C4'-P-C4' energy: -65.880 flat angles P-C4'-P energy: -50.563 tors. eta vs tors. theta energy: -54.721 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: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -863.357165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.357165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.393743 (E_RNA) where: Base-Base interactions energy: -562.966 where: short stacking energy: -241.731 Base-Backbone interact. energy: -1.354 local terms energy: -302.073012 where: bonds (distance) C4'-P energy: -58.529 bonds (distance) P-C4' energy: -67.711 flat angles C4'-P-C4' energy: -79.443 flat angles P-C4'-P energy: -45.402 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 3.037 (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: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1347.572376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.572376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.283382 (E_RNA) where: Base-Base interactions energy: -910.462 where: short stacking energy: -385.506 Base-Backbone interact. energy: 0.579 local terms energy: -443.400219 where: bonds (distance) C4'-P energy: -88.019 bonds (distance) P-C4' energy: -94.393 flat angles C4'-P-C4' energy: -100.259 flat angles P-C4'-P energy: -61.391 tors. eta vs tors. theta energy: -99.338 Dist. restrs. and SS energy: 5.711 (S_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: 18 Temperature: 0.950000 Total energy: -1268.711109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.711109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.156257 (E_RNA) where: Base-Base interactions energy: -854.997 where: short stacking energy: -359.502 Base-Backbone interact. energy: -1.319 local terms energy: -415.839888 where: bonds (distance) C4'-P energy: -85.930 bonds (distance) P-C4' energy: -89.947 flat angles C4'-P-C4' energy: -85.414 flat angles P-C4'-P energy: -52.378 tors. eta vs tors. theta energy: -102.171 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: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1151.998121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.998121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.487773 (E_RNA) where: Base-Base interactions energy: -738.646 where: short stacking energy: -335.660 Base-Backbone interact. energy: -0.294 local terms energy: -414.548175 where: bonds (distance) C4'-P energy: -92.410 bonds (distance) P-C4' energy: -83.051 flat angles C4'-P-C4' energy: -85.339 flat angles P-C4'-P energy: -60.340 tors. eta vs tors. theta energy: -93.409 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1103.515053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.515053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.656017 (E_RNA) where: Base-Base interactions energy: -746.110 where: short stacking energy: -324.686 Base-Backbone interact. energy: -1.952 local terms energy: -363.593459 where: bonds (distance) C4'-P energy: -79.916 bonds (distance) P-C4' energy: -71.933 flat angles C4'-P-C4' energy: -76.975 flat angles P-C4'-P energy: -49.647 tors. eta vs tors. theta energy: -85.124 Dist. restrs. and SS energy: 8.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1091.380110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.380110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.418976 (E_RNA) where: Base-Base interactions energy: -713.693 where: short stacking energy: -327.431 Base-Backbone interact. energy: -1.638 local terms energy: -382.088352 where: bonds (distance) C4'-P energy: -76.633 bonds (distance) P-C4' energy: -73.082 flat angles C4'-P-C4' energy: -86.284 flat angles P-C4'-P energy: -57.147 tors. eta vs tors. theta energy: -88.942 Dist. restrs. and SS energy: 6.039 (S_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: 18 Temperature: 1.150000 Total energy: -1003.380961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.380961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.219785 (E_RNA) where: Base-Base interactions energy: -642.824 where: short stacking energy: -288.242 Base-Backbone interact. energy: -1.990 local terms energy: -363.405991 where: bonds (distance) C4'-P energy: -81.331 bonds (distance) P-C4' energy: -80.565 flat angles C4'-P-C4' energy: -77.134 flat angles P-C4'-P energy: -52.171 tors. eta vs tors. theta energy: -72.205 Dist. restrs. and SS energy: 4.839 (S_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: 18 Temperature: 1.200000 Total energy: -994.610845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.610845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.286411 (E_RNA) where: Base-Base interactions energy: -651.348 where: short stacking energy: -290.325 Base-Backbone interact. energy: -0.574 local terms energy: -345.364472 where: bonds (distance) C4'-P energy: -67.995 bonds (distance) P-C4' energy: -68.406 flat angles C4'-P-C4' energy: -81.753 flat angles P-C4'-P energy: -52.115 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 2.676 (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: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -870.887470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.887470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.113312 (E_RNA) where: Base-Base interactions energy: -560.950 where: short stacking energy: -243.544 Base-Backbone interact. energy: 1.680 local terms energy: -315.843403 where: bonds (distance) C4'-P energy: -78.219 bonds (distance) P-C4' energy: -63.479 flat angles C4'-P-C4' energy: -82.326 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -58.022 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: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -846.587943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.587943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.671101 (E_RNA) where: Base-Base interactions energy: -528.790 where: short stacking energy: -249.760 Base-Backbone interact. energy: -0.389 local terms energy: -325.491835 where: bonds (distance) C4'-P energy: -73.033 bonds (distance) P-C4' energy: -70.009 flat angles C4'-P-C4' energy: -77.235 flat angles P-C4'-P energy: -44.630 tors. eta vs tors. theta energy: -60.584 Dist. restrs. and SS energy: 8.083 (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: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -841.910211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.910211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.965997 (E_RNA) where: Base-Base interactions energy: -530.701 where: short stacking energy: -219.300 Base-Backbone interact. energy: -2.661 local terms energy: -314.604226 where: bonds (distance) C4'-P energy: -71.680 bonds (distance) P-C4' energy: -75.362 flat angles C4'-P-C4' energy: -66.009 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -61.955 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1351.463986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.463986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.362516 (E_RNA) where: Base-Base interactions energy: -940.058 where: short stacking energy: -386.060 Base-Backbone interact. energy: -2.284 local terms energy: -413.019975 where: bonds (distance) C4'-P energy: -85.477 bonds (distance) P-C4' energy: -79.549 flat angles C4'-P-C4' energy: -87.899 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -114.590 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1312.390819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.390819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.321165 (E_RNA) where: Base-Base interactions energy: -884.600 where: short stacking energy: -393.921 Base-Backbone interact. energy: -1.372 local terms energy: -430.348672 where: bonds (distance) C4'-P energy: -86.131 bonds (distance) P-C4' energy: -78.418 flat angles C4'-P-C4' energy: -92.319 flat angles P-C4'-P energy: -60.886 tors. eta vs tors. theta energy: -112.594 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1210.755262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.755262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.235160 (E_RNA) where: Base-Base interactions energy: -794.601 where: short stacking energy: -367.294 Base-Backbone interact. energy: -2.725 local terms energy: -415.909030 where: bonds (distance) C4'-P energy: -78.618 bonds (distance) P-C4' energy: -84.809 flat angles C4'-P-C4' energy: -90.556 flat angles P-C4'-P energy: -58.632 tors. eta vs tors. theta energy: -103.294 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: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1041.867989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.867989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.455895 (E_RNA) where: Base-Base interactions energy: -676.281 where: short stacking energy: -287.364 Base-Backbone interact. energy: -2.386 local terms energy: -371.788598 where: bonds (distance) C4'-P energy: -84.391 bonds (distance) P-C4' energy: -80.100 flat angles C4'-P-C4' energy: -96.045 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -70.670 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: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1098.846571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.846571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.283879 (E_RNA) where: Base-Base interactions energy: -739.746 where: short stacking energy: -337.927 Base-Backbone interact. energy: 0.043 local terms energy: -363.580982 where: bonds (distance) C4'-P energy: -80.269 bonds (distance) P-C4' energy: -64.761 flat angles C4'-P-C4' energy: -72.331 flat angles P-C4'-P energy: -48.124 tors. eta vs tors. theta energy: -98.096 Dist. restrs. and SS energy: 4.437 (S_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: 19 Temperature: 1.150000 Total energy: -1033.726530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.726530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.177729 (E_RNA) where: Base-Base interactions energy: -665.576 where: short stacking energy: -295.124 Base-Backbone interact. energy: -1.508 local terms energy: -371.094412 where: bonds (distance) C4'-P energy: -70.701 bonds (distance) P-C4' energy: -75.989 flat angles C4'-P-C4' energy: -89.354 flat angles P-C4'-P energy: -47.356 tors. eta vs tors. theta energy: -87.695 Dist. restrs. and SS energy: 4.451 (S_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: 19 Temperature: 1.200000 Total energy: -983.437676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.437676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.300973 (E_RNA) where: Base-Base interactions energy: -640.181 where: short stacking energy: -301.509 Base-Backbone interact. energy: -1.434 local terms energy: -346.686206 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -83.323 flat angles C4'-P-C4' energy: -79.104 flat angles P-C4'-P energy: -52.557 tors. eta vs tors. theta energy: -77.951 Dist. restrs. and SS energy: 4.863 (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: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -932.579484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.579484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.440268 (E_RNA) where: Base-Base interactions energy: -577.259 where: short stacking energy: -262.715 Base-Backbone interact. energy: 5.606 local terms energy: -364.787190 where: bonds (distance) C4'-P energy: -74.778 bonds (distance) P-C4' energy: -77.712 flat angles C4'-P-C4' energy: -86.595 flat angles P-C4'-P energy: -54.762 tors. eta vs tors. theta energy: -70.941 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -829.004436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.004436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.902076 (E_RNA) where: Base-Base interactions energy: -530.676 where: short stacking energy: -227.561 Base-Backbone interact. energy: 0.585 local terms energy: -304.811956 where: bonds (distance) C4'-P energy: -77.156 bonds (distance) P-C4' energy: -75.392 flat angles C4'-P-C4' energy: -69.264 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -844.010335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.010335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.544479 (E_RNA) where: Base-Base interactions energy: -555.432 where: short stacking energy: -232.699 Base-Backbone interact. energy: -0.891 local terms energy: -292.221292 where: bonds (distance) C4'-P energy: -67.896 bonds (distance) P-C4' energy: -66.477 flat angles C4'-P-C4' energy: -63.130 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -59.825 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1341.545347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.545347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.729466 (E_RNA) where: Base-Base interactions energy: -928.005 where: short stacking energy: -377.109 Base-Backbone interact. energy: -1.353 local terms energy: -416.371059 where: bonds (distance) C4'-P energy: -82.881 bonds (distance) P-C4' energy: -84.240 flat angles C4'-P-C4' energy: -69.941 flat angles P-C4'-P energy: -63.149 tors. eta vs tors. theta energy: -116.160 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1270.678315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.678315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.293291 (E_RNA) where: Base-Base interactions energy: -846.079 where: short stacking energy: -365.990 Base-Backbone interact. energy: 0.038 local terms energy: -427.252559 where: bonds (distance) C4'-P energy: -73.919 bonds (distance) P-C4' energy: -90.243 flat angles C4'-P-C4' energy: -90.994 flat angles P-C4'-P energy: -64.403 tors. eta vs tors. theta energy: -107.693 Dist. restrs. and SS energy: 2.615 (S_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: 20 Temperature: 1.000000 Total energy: -1270.545016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.545016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.811898 (E_RNA) where: Base-Base interactions energy: -828.162 where: short stacking energy: -388.988 Base-Backbone interact. energy: -0.864 local terms energy: -444.786798 where: bonds (distance) C4'-P energy: -88.311 bonds (distance) P-C4' energy: -78.370 flat angles C4'-P-C4' energy: -96.198 flat angles P-C4'-P energy: -57.263 tors. eta vs tors. theta energy: -124.645 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: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1033.016814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.016814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.137169 (E_RNA) where: Base-Base interactions energy: -656.560 where: short stacking energy: -300.793 Base-Backbone interact. energy: -2.141 local terms energy: -383.435790 where: bonds (distance) C4'-P energy: -86.259 bonds (distance) P-C4' energy: -89.973 flat angles C4'-P-C4' energy: -84.446 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -85.859 Dist. restrs. and SS energy: 9.120 (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: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1106.049627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.049627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.212949 (E_RNA) where: Base-Base interactions energy: -732.782 where: short stacking energy: -328.087 Base-Backbone interact. energy: -1.777 local terms energy: -375.654012 where: bonds (distance) C4'-P energy: -65.753 bonds (distance) P-C4' energy: -86.346 flat angles C4'-P-C4' energy: -84.719 flat angles P-C4'-P energy: -50.550 tors. eta vs tors. theta energy: -88.287 Dist. restrs. and SS energy: 4.163 (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: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1043.730035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.730035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.973617 (E_RNA) where: Base-Base interactions energy: -663.564 where: short stacking energy: -299.940 Base-Backbone interact. energy: -1.292 local terms energy: -381.117452 where: bonds (distance) C4'-P energy: -79.060 bonds (distance) P-C4' energy: -71.754 flat angles C4'-P-C4' energy: -84.892 flat angles P-C4'-P energy: -61.774 tors. eta vs tors. theta energy: -83.638 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1001.157778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.157778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.274407 (E_RNA) where: Base-Base interactions energy: -656.487 where: short stacking energy: -291.460 Base-Backbone interact. energy: -0.690 local terms energy: -350.098052 where: bonds (distance) C4'-P energy: -74.166 bonds (distance) P-C4' energy: -65.956 flat angles C4'-P-C4' energy: -91.270 flat angles P-C4'-P energy: -44.751 tors. eta vs tors. theta energy: -73.955 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -932.066361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.066361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.041888 (E_RNA) where: Base-Base interactions energy: -607.872 where: short stacking energy: -268.187 Base-Backbone interact. energy: 0.068 local terms energy: -332.237004 where: bonds (distance) C4'-P energy: -64.041 bonds (distance) P-C4' energy: -74.657 flat angles C4'-P-C4' energy: -87.691 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -71.748 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -870.640529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.640529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.137057 (E_RNA) where: Base-Base interactions energy: -558.992 where: short stacking energy: -224.175 Base-Backbone interact. energy: -2.061 local terms energy: -316.084550 where: bonds (distance) C4'-P energy: -71.491 bonds (distance) P-C4' energy: -68.017 flat angles C4'-P-C4' energy: -67.129 flat angles P-C4'-P energy: -48.042 tors. eta vs tors. theta energy: -61.406 Dist. restrs. and SS energy: 6.497 (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: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -774.364572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.364572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.036922 (E_RNA) where: Base-Base interactions energy: -511.222 where: short stacking energy: -221.845 Base-Backbone interact. energy: 2.071 local terms energy: -274.885583 where: bonds (distance) C4'-P energy: -59.722 bonds (distance) P-C4' energy: -73.666 flat angles C4'-P-C4' energy: -65.462 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 9.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1359.261750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.261750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.484221 (E_RNA) where: Base-Base interactions energy: -931.008 where: short stacking energy: -375.001 Base-Backbone interact. energy: -1.906 local terms energy: -430.570873 where: bonds (distance) C4'-P energy: -82.484 bonds (distance) P-C4' energy: -95.615 flat angles C4'-P-C4' energy: -82.577 flat angles P-C4'-P energy: -55.350 tors. eta vs tors. theta energy: -114.546 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1320.107025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.107025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.955002 (E_RNA) where: Base-Base interactions energy: -885.867 where: short stacking energy: -379.013 Base-Backbone interact. energy: -1.540 local terms energy: -436.547579 where: bonds (distance) C4'-P energy: -69.286 bonds (distance) P-C4' energy: -90.922 flat angles C4'-P-C4' energy: -92.902 flat angles P-C4'-P energy: -58.481 tors. eta vs tors. theta energy: -124.957 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1194.028227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.028227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.052078 (E_RNA) where: Base-Base interactions energy: -786.613 where: short stacking energy: -360.524 Base-Backbone interact. energy: -3.149 local terms energy: -406.290039 where: bonds (distance) C4'-P energy: -77.625 bonds (distance) P-C4' energy: -80.430 flat angles C4'-P-C4' energy: -97.295 flat angles P-C4'-P energy: -53.216 tors. eta vs tors. theta energy: -97.724 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1084.974947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.974947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.402350 (E_RNA) where: Base-Base interactions energy: -685.092 where: short stacking energy: -298.514 Base-Backbone interact. energy: -0.861 local terms energy: -404.449334 where: bonds (distance) C4'-P energy: -89.519 bonds (distance) P-C4' energy: -75.927 flat angles C4'-P-C4' energy: -102.607 flat angles P-C4'-P energy: -55.538 tors. eta vs tors. theta energy: -80.858 Dist. restrs. and SS energy: 5.427 (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: 21 Temperature: 1.100000 Total energy: -1108.113543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.113543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.534250 (E_RNA) where: Base-Base interactions energy: -743.608 where: short stacking energy: -319.756 Base-Backbone interact. energy: -1.809 local terms energy: -364.117540 where: bonds (distance) C4'-P energy: -74.039 bonds (distance) P-C4' energy: -73.278 flat angles C4'-P-C4' energy: -82.811 flat angles P-C4'-P energy: -47.268 tors. eta vs tors. theta energy: -86.721 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: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1026.739995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.739995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.215547 (E_RNA) where: Base-Base interactions energy: -668.492 where: short stacking energy: -287.019 Base-Backbone interact. energy: 2.849 local terms energy: -362.572698 where: bonds (distance) C4'-P energy: -83.970 bonds (distance) P-C4' energy: -68.491 flat angles C4'-P-C4' energy: -72.592 flat angles P-C4'-P energy: -58.897 tors. eta vs tors. theta energy: -78.622 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -982.317915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.317915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.964513 (E_RNA) where: Base-Base interactions energy: -636.415 where: short stacking energy: -276.847 Base-Backbone interact. energy: -1.281 local terms energy: -348.269248 where: bonds (distance) C4'-P energy: -81.337 bonds (distance) P-C4' energy: -69.721 flat angles C4'-P-C4' energy: -73.148 flat angles P-C4'-P energy: -56.112 tors. eta vs tors. theta energy: -67.951 Dist. restrs. and SS energy: 3.647 (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: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -888.702978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.702978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.440305 (E_RNA) where: Base-Base interactions energy: -538.277 where: short stacking energy: -241.956 Base-Backbone interact. energy: 1.016 local terms energy: -358.179831 where: bonds (distance) C4'-P energy: -69.512 bonds (distance) P-C4' energy: -94.835 flat angles C4'-P-C4' energy: -84.558 flat angles P-C4'-P energy: -46.955 tors. eta vs tors. theta energy: -62.320 Dist. restrs. and SS energy: 6.737 (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: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -836.410234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.410234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.231348 (E_RNA) where: Base-Base interactions energy: -548.505 where: short stacking energy: -247.419 Base-Backbone interact. energy: -0.743 local terms energy: -292.983321 where: bonds (distance) C4'-P energy: -69.299 bonds (distance) P-C4' energy: -65.059 flat angles C4'-P-C4' energy: -62.681 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: 5.821 (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: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -797.951016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.951016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.002606 (E_RNA) where: Base-Base interactions energy: -525.571 where: short stacking energy: -203.790 Base-Backbone interact. energy: 1.453 local terms energy: -281.884015 where: bonds (distance) C4'-P energy: -61.275 bonds (distance) P-C4' energy: -75.658 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -54.758 tors. eta vs tors. theta energy: -43.502 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: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1384.283242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.283242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.080478 (E_RNA) where: Base-Base interactions energy: -939.074 where: short stacking energy: -399.803 Base-Backbone interact. energy: -2.700 local terms energy: -451.306026 where: bonds (distance) C4'-P energy: -91.168 bonds (distance) P-C4' energy: -87.429 flat angles C4'-P-C4' energy: -93.680 flat angles P-C4'-P energy: -66.620 tors. eta vs tors. theta energy: -112.409 Dist. restrs. and SS energy: 8.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1318.485426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.485426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.840935 (E_RNA) where: Base-Base interactions energy: -904.737 where: short stacking energy: -350.267 Base-Backbone interact. energy: -1.569 local terms energy: -417.535010 where: bonds (distance) C4'-P energy: -89.950 bonds (distance) P-C4' energy: -79.339 flat angles C4'-P-C4' energy: -87.745 flat angles P-C4'-P energy: -53.096 tors. eta vs tors. theta energy: -107.405 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1222.765986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.765986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.642552 (E_RNA) where: Base-Base interactions energy: -789.718 where: short stacking energy: -360.669 Base-Backbone interact. energy: -0.320 local terms energy: -433.604684 where: bonds (distance) C4'-P energy: -77.813 bonds (distance) P-C4' energy: -80.038 flat angles C4'-P-C4' energy: -100.856 flat angles P-C4'-P energy: -54.926 tors. eta vs tors. theta energy: -119.971 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: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1105.821920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.821920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.927931 (E_RNA) where: Base-Base interactions energy: -738.717 where: short stacking energy: -312.295 Base-Backbone interact. energy: 0.017 local terms energy: -373.227589 where: bonds (distance) C4'-P energy: -71.203 bonds (distance) P-C4' energy: -88.207 flat angles C4'-P-C4' energy: -85.285 flat angles P-C4'-P energy: -46.670 tors. eta vs tors. theta energy: -81.862 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1097.222875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.222875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.338207 (E_RNA) where: Base-Base interactions energy: -718.933 where: short stacking energy: -323.192 Base-Backbone interact. energy: 0.732 local terms energy: -381.137644 where: bonds (distance) C4'-P energy: -74.588 bonds (distance) P-C4' energy: -82.975 flat angles C4'-P-C4' energy: -83.326 flat angles P-C4'-P energy: -45.590 tors. eta vs tors. theta energy: -94.659 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1018.728716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.728716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.000492 (E_RNA) where: Base-Base interactions energy: -653.684 where: short stacking energy: -307.729 Base-Backbone interact. energy: -0.616 local terms energy: -368.700235 where: bonds (distance) C4'-P energy: -72.829 bonds (distance) P-C4' energy: -65.933 flat angles C4'-P-C4' energy: -95.201 flat angles P-C4'-P energy: -54.553 tors. eta vs tors. theta energy: -80.184 Dist. restrs. and SS energy: 4.272 (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: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -979.056706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.056706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.324022 (E_RNA) where: Base-Base interactions energy: -645.951 where: short stacking energy: -298.219 Base-Backbone interact. energy: 3.152 local terms energy: -339.524673 where: bonds (distance) C4'-P energy: -69.501 bonds (distance) P-C4' energy: -76.862 flat angles C4'-P-C4' energy: -76.121 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -74.257 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: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -882.653349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.653349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.050528 (E_RNA) where: Base-Base interactions energy: -588.095 where: short stacking energy: -259.470 Base-Backbone interact. energy: 0.101 local terms energy: -301.056454 where: bonds (distance) C4'-P energy: -64.291 bonds (distance) P-C4' energy: -73.259 flat angles C4'-P-C4' energy: -68.109 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -61.177 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -881.970910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.970910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.714814 (E_RNA) where: Base-Base interactions energy: -596.060 where: short stacking energy: -265.511 Base-Backbone interact. energy: -1.040 local terms energy: -287.614891 where: bonds (distance) C4'-P energy: -69.699 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -84.762 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 2.744 (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: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -792.035878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.035878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.800661 (E_RNA) where: Base-Base interactions energy: -503.474 where: short stacking energy: -216.040 Base-Backbone interact. energy: -1.679 local terms energy: -295.647397 where: bonds (distance) C4'-P energy: -72.917 bonds (distance) P-C4' energy: -61.803 flat angles C4'-P-C4' energy: -73.242 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 8.765 (S_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: 23 Temperature: 0.900000 Total energy: -1380.753352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.753352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.786884 (E_RNA) where: Base-Base interactions energy: -948.092 where: short stacking energy: -402.807 Base-Backbone interact. energy: -0.404 local terms energy: -442.290494 where: bonds (distance) C4'-P energy: -81.530 bonds (distance) P-C4' energy: -88.590 flat angles C4'-P-C4' energy: -96.384 flat angles P-C4'-P energy: -54.084 tors. eta vs tors. theta energy: -121.703 Dist. restrs. and SS energy: 10.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1328.599782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.599782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.070511 (E_RNA) where: Base-Base interactions energy: -905.442 where: short stacking energy: -386.066 Base-Backbone interact. energy: -0.552 local terms energy: -427.076318 where: bonds (distance) C4'-P energy: -77.484 bonds (distance) P-C4' energy: -84.367 flat angles C4'-P-C4' energy: -93.049 flat angles P-C4'-P energy: -61.953 tors. eta vs tors. theta energy: -110.223 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1243.143050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.143050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.634998 (E_RNA) where: Base-Base interactions energy: -816.130 where: short stacking energy: -367.213 Base-Backbone interact. energy: -1.897 local terms energy: -425.608290 where: bonds (distance) C4'-P energy: -72.911 bonds (distance) P-C4' energy: -87.331 flat angles C4'-P-C4' energy: -102.449 flat angles P-C4'-P energy: -57.580 tors. eta vs tors. theta energy: -105.338 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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1178.812232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.812232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.421296 (E_RNA) where: Base-Base interactions energy: -768.204 where: short stacking energy: -343.140 Base-Backbone interact. energy: -0.911 local terms energy: -413.306506 where: bonds (distance) C4'-P energy: -76.508 bonds (distance) P-C4' energy: -82.563 flat angles C4'-P-C4' energy: -87.613 flat angles P-C4'-P energy: -61.580 tors. eta vs tors. theta energy: -105.042 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1062.305098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.305098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.967815 (E_RNA) where: Base-Base interactions energy: -698.072 where: short stacking energy: -299.630 Base-Backbone interact. energy: 0.365 local terms energy: -374.261095 where: bonds (distance) C4'-P energy: -82.383 bonds (distance) P-C4' energy: -78.694 flat angles C4'-P-C4' energy: -73.931 flat angles P-C4'-P energy: -55.004 tors. eta vs tors. theta energy: -84.249 Dist. restrs. and SS energy: 9.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1014.017259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.017259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.565820 (E_RNA) where: Base-Base interactions energy: -651.050 where: short stacking energy: -295.182 Base-Backbone interact. energy: -0.147 local terms energy: -366.368893 where: bonds (distance) C4'-P energy: -65.602 bonds (distance) P-C4' energy: -76.856 flat angles C4'-P-C4' energy: -80.566 flat angles P-C4'-P energy: -55.713 tors. eta vs tors. theta energy: -87.631 Dist. restrs. and SS energy: 3.549 (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: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1013.955667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.955667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.934253 (E_RNA) where: Base-Base interactions energy: -652.465 where: short stacking energy: -302.034 Base-Backbone interact. energy: 0.963 local terms energy: -365.432518 where: bonds (distance) C4'-P energy: -77.561 bonds (distance) P-C4' energy: -82.360 flat angles C4'-P-C4' energy: -79.318 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -77.752 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -911.689006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.689006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.511824 (E_RNA) where: Base-Base interactions energy: -599.277 where: short stacking energy: -264.683 Base-Backbone interact. energy: -0.453 local terms energy: -317.781140 where: bonds (distance) C4'-P energy: -73.012 bonds (distance) P-C4' energy: -72.143 flat angles C4'-P-C4' energy: -69.871 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -59.932 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -898.642450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.642450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.435304 (E_RNA) where: Base-Base interactions energy: -581.527 where: short stacking energy: -238.002 Base-Backbone interact. energy: -1.780 local terms energy: -317.127671 where: bonds (distance) C4'-P energy: -67.566 bonds (distance) P-C4' energy: -62.030 flat angles C4'-P-C4' energy: -69.049 flat angles P-C4'-P energy: -62.861 tors. eta vs tors. theta energy: -55.622 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: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -764.824583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.824583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.709693 (E_RNA) where: Base-Base interactions energy: -497.393 where: short stacking energy: -201.116 Base-Backbone interact. energy: 2.303 local terms energy: -274.618957 where: bonds (distance) C4'-P energy: -60.881 bonds (distance) P-C4' energy: -67.157 flat angles C4'-P-C4' energy: -69.296 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 4.885 (S_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: 24 Temperature: 0.900000 Total energy: -1370.696569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.696569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.862295 (E_RNA) where: Base-Base interactions energy: -930.934 where: short stacking energy: -410.964 Base-Backbone interact. energy: 1.251 local terms energy: -450.179995 where: bonds (distance) C4'-P energy: -87.662 bonds (distance) P-C4' energy: -83.234 flat angles C4'-P-C4' energy: -93.219 flat angles P-C4'-P energy: -60.995 tors. eta vs tors. theta energy: -125.070 Dist. restrs. and SS energy: 9.166 (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: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1307.568865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.568865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.059987 (E_RNA) where: Base-Base interactions energy: -902.205 where: short stacking energy: -356.287 Base-Backbone interact. energy: -1.853 local terms energy: -407.001447 where: bonds (distance) C4'-P energy: -80.558 bonds (distance) P-C4' energy: -86.273 flat angles C4'-P-C4' energy: -87.254 flat angles P-C4'-P energy: -49.699 tors. eta vs tors. theta energy: -103.218 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1185.253103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.253103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.787963 (E_RNA) where: Base-Base interactions energy: -756.782 where: short stacking energy: -360.340 Base-Backbone interact. energy: -1.430 local terms energy: -428.575565 where: bonds (distance) C4'-P energy: -83.785 bonds (distance) P-C4' energy: -93.645 flat angles C4'-P-C4' energy: -91.411 flat angles P-C4'-P energy: -59.515 tors. eta vs tors. theta energy: -100.220 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1141.774131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.774131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.994884 (E_RNA) where: Base-Base interactions energy: -740.312 where: short stacking energy: -332.544 Base-Backbone interact. energy: -3.021 local terms energy: -402.662118 where: bonds (distance) C4'-P energy: -73.818 bonds (distance) P-C4' energy: -88.791 flat angles C4'-P-C4' energy: -86.978 flat angles P-C4'-P energy: -58.088 tors. eta vs tors. theta energy: -94.986 Dist. restrs. and SS energy: 4.221 (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: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1064.448242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.448242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.382660 (E_RNA) where: Base-Base interactions energy: -675.430 where: short stacking energy: -305.985 Base-Backbone interact. energy: -0.828 local terms energy: -390.124069 where: bonds (distance) C4'-P energy: -82.408 bonds (distance) P-C4' energy: -79.467 flat angles C4'-P-C4' energy: -82.331 flat angles P-C4'-P energy: -56.358 tors. eta vs tors. theta energy: -89.560 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -956.175915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.175915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.438028 (E_RNA) where: Base-Base interactions energy: -634.840 where: short stacking energy: -299.045 Base-Backbone interact. energy: -0.542 local terms energy: -327.056488 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -75.959 flat angles C4'-P-C4' energy: -72.308 flat angles P-C4'-P energy: -49.611 tors. eta vs tors. theta energy: -75.093 Dist. restrs. and SS energy: 6.262 (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: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1015.580804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.580804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.357359 (E_RNA) where: Base-Base interactions energy: -667.348 where: short stacking energy: -284.868 Base-Backbone interact. energy: -2.460 local terms energy: -346.549629 where: bonds (distance) C4'-P energy: -63.233 bonds (distance) P-C4' energy: -73.542 flat angles C4'-P-C4' energy: -81.177 flat angles P-C4'-P energy: -53.146 tors. eta vs tors. theta energy: -75.452 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: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -890.038731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.038731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.955373 (E_RNA) where: Base-Base interactions energy: -537.153 where: short stacking energy: -227.850 Base-Backbone interact. energy: -0.091 local terms energy: -356.711251 where: bonds (distance) C4'-P energy: -83.060 bonds (distance) P-C4' energy: -83.307 flat angles C4'-P-C4' energy: -82.182 flat angles P-C4'-P energy: -48.623 tors. eta vs tors. theta energy: -59.538 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -964.868434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.868434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.376581 (E_RNA) where: Base-Base interactions energy: -633.713 where: short stacking energy: -274.548 Base-Backbone interact. energy: -1.478 local terms energy: -332.185678 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -68.661 flat angles C4'-P-C4' energy: -86.937 flat angles P-C4'-P energy: -49.793 tors. eta vs tors. theta energy: -68.994 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -808.687744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.687744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.352333 (E_RNA) where: Base-Base interactions energy: -536.161 where: short stacking energy: -213.443 Base-Backbone interact. energy: 2.636 local terms energy: -277.827386 where: bonds (distance) C4'-P energy: -64.229 bonds (distance) P-C4' energy: -74.067 flat angles C4'-P-C4' energy: -69.830 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1389.959521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.959521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.866555 (E_RNA) where: Base-Base interactions energy: -943.459 where: short stacking energy: -392.337 Base-Backbone interact. energy: -1.668 local terms energy: -455.739275 where: bonds (distance) C4'-P energy: -95.729 bonds (distance) P-C4' energy: -79.578 flat angles C4'-P-C4' energy: -92.905 flat angles P-C4'-P energy: -67.206 tors. eta vs tors. theta energy: -120.321 Dist. restrs. and SS energy: 10.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1350.184838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.184838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.455161 (E_RNA) where: Base-Base interactions energy: -948.335 where: short stacking energy: -392.859 Base-Backbone interact. energy: -3.727 local terms energy: -401.393163 where: bonds (distance) C4'-P energy: -69.369 bonds (distance) P-C4' energy: -69.771 flat angles C4'-P-C4' energy: -95.601 flat angles P-C4'-P energy: -52.584 tors. eta vs tors. theta energy: -114.069 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1224.218499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.218499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.236451 (E_RNA) where: Base-Base interactions energy: -803.887 where: short stacking energy: -347.693 Base-Backbone interact. energy: -1.505 local terms energy: -421.844007 where: bonds (distance) C4'-P energy: -84.302 bonds (distance) P-C4' energy: -88.857 flat angles C4'-P-C4' energy: -99.050 flat angles P-C4'-P energy: -56.033 tors. eta vs tors. theta energy: -93.602 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1160.872383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.872383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.592676 (E_RNA) where: Base-Base interactions energy: -768.876 where: short stacking energy: -347.325 Base-Backbone interact. energy: 0.325 local terms energy: -396.042316 where: bonds (distance) C4'-P energy: -78.052 bonds (distance) P-C4' energy: -88.640 flat angles C4'-P-C4' energy: -75.981 flat angles P-C4'-P energy: -64.687 tors. eta vs tors. theta energy: -88.682 Dist. restrs. and SS energy: 3.720 (S_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: 25 Temperature: 1.100000 Total energy: -1105.082516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.082516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.616435 (E_RNA) where: Base-Base interactions energy: -743.339 where: short stacking energy: -330.744 Base-Backbone interact. energy: -2.448 local terms energy: -360.829768 where: bonds (distance) C4'-P energy: -71.248 bonds (distance) P-C4' energy: -74.535 flat angles C4'-P-C4' energy: -85.415 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -97.114 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1062.295361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.295361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.685574 (E_RNA) where: Base-Base interactions energy: -686.106 where: short stacking energy: -304.529 Base-Backbone interact. energy: -1.751 local terms energy: -375.829195 where: bonds (distance) C4'-P energy: -65.525 bonds (distance) P-C4' energy: -77.697 flat angles C4'-P-C4' energy: -90.824 flat angles P-C4'-P energy: -59.639 tors. eta vs tors. theta energy: -82.145 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -889.977489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.977489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.789123 (E_RNA) where: Base-Base interactions energy: -566.450 where: short stacking energy: -257.555 Base-Backbone interact. energy: -1.144 local terms energy: -331.195523 where: bonds (distance) C4'-P energy: -80.029 bonds (distance) P-C4' energy: -74.391 flat angles C4'-P-C4' energy: -74.021 flat angles P-C4'-P energy: -43.552 tors. eta vs tors. theta energy: -59.202 Dist. restrs. and SS energy: 8.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -921.589469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.589469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.414601 (E_RNA) where: Base-Base interactions energy: -586.370 where: short stacking energy: -250.919 Base-Backbone interact. energy: 0.716 local terms energy: -341.761017 where: bonds (distance) C4'-P energy: -84.146 bonds (distance) P-C4' energy: -71.500 flat angles C4'-P-C4' energy: -80.396 flat angles P-C4'-P energy: -54.015 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 5.825 (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: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -895.836709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.836709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.033467 (E_RNA) where: Base-Base interactions energy: -564.226 where: short stacking energy: -238.329 Base-Backbone interact. energy: -0.570 local terms energy: -337.236796 where: bonds (distance) C4'-P energy: -79.413 bonds (distance) P-C4' energy: -84.711 flat angles C4'-P-C4' energy: -84.958 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -783.054308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.054308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.178309 (E_RNA) where: Base-Base interactions energy: -518.053 where: short stacking energy: -202.761 Base-Backbone interact. energy: 6.305 local terms energy: -276.431187 where: bonds (distance) C4'-P energy: -61.759 bonds (distance) P-C4' energy: -70.201 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -38.785 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: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1385.444224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.444224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.819403 (E_RNA) where: Base-Base interactions energy: -949.927 where: short stacking energy: -378.749 Base-Backbone interact. energy: -0.704 local terms energy: -443.188290 where: bonds (distance) C4'-P energy: -78.195 bonds (distance) P-C4' energy: -87.141 flat angles C4'-P-C4' energy: -101.288 flat angles P-C4'-P energy: -68.069 tors. eta vs tors. theta energy: -108.496 Dist. restrs. and SS energy: 8.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1369.936753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.936753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.626933 (E_RNA) where: Base-Base interactions energy: -935.836 where: short stacking energy: -409.103 Base-Backbone interact. energy: -2.745 local terms energy: -435.046101 where: bonds (distance) C4'-P energy: -77.205 bonds (distance) P-C4' energy: -83.661 flat angles C4'-P-C4' energy: -87.659 flat angles P-C4'-P energy: -61.931 tors. eta vs tors. theta energy: -124.591 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1188.137880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.137880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.486614 (E_RNA) where: Base-Base interactions energy: -775.121 where: short stacking energy: -348.587 Base-Backbone interact. energy: -0.199 local terms energy: -415.166832 where: bonds (distance) C4'-P energy: -81.846 bonds (distance) P-C4' energy: -84.999 flat angles C4'-P-C4' energy: -94.674 flat angles P-C4'-P energy: -54.133 tors. eta vs tors. theta energy: -99.515 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1212.337444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.337444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.024952 (E_RNA) where: Base-Base interactions energy: -789.307 where: short stacking energy: -364.396 Base-Backbone interact. energy: 2.103 local terms energy: -430.821131 where: bonds (distance) C4'-P energy: -79.834 bonds (distance) P-C4' energy: -86.792 flat angles C4'-P-C4' energy: -95.387 flat angles P-C4'-P energy: -64.034 tors. eta vs tors. theta energy: -104.773 Dist. restrs. and SS energy: 5.688 (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: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1124.524967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.524967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.182563 (E_RNA) where: Base-Base interactions energy: -753.168 where: short stacking energy: -329.193 Base-Backbone interact. energy: -0.198 local terms energy: -371.816701 where: bonds (distance) C4'-P energy: -61.193 bonds (distance) P-C4' energy: -80.297 flat angles C4'-P-C4' energy: -86.604 flat angles P-C4'-P energy: -50.343 tors. eta vs tors. theta energy: -93.379 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1044.643315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.643315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.118069 (E_RNA) where: Base-Base interactions energy: -667.460 where: short stacking energy: -299.523 Base-Backbone interact. energy: -1.689 local terms energy: -377.969810 where: bonds (distance) C4'-P energy: -78.054 bonds (distance) P-C4' energy: -77.676 flat angles C4'-P-C4' energy: -79.515 flat angles P-C4'-P energy: -60.297 tors. eta vs tors. theta energy: -82.427 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1000.149320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.149320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.631603 (E_RNA) where: Base-Base interactions energy: -652.146 where: short stacking energy: -305.407 Base-Backbone interact. energy: 0.378 local terms energy: -349.864227 where: bonds (distance) C4'-P energy: -75.608 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -86.269 flat angles P-C4'-P energy: -55.291 tors. eta vs tors. theta energy: -79.926 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: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -865.214638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.214638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.302924 (E_RNA) where: Base-Base interactions energy: -569.275 where: short stacking energy: -253.125 Base-Backbone interact. energy: 2.979 local terms energy: -306.006388 where: bonds (distance) C4'-P energy: -75.531 bonds (distance) P-C4' energy: -73.271 flat angles C4'-P-C4' energy: -68.008 flat angles P-C4'-P energy: -46.517 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -936.140289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.140289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.961870 (E_RNA) where: Base-Base interactions energy: -601.692 where: short stacking energy: -276.866 Base-Backbone interact. energy: -1.735 local terms energy: -334.534119 where: bonds (distance) C4'-P energy: -66.255 bonds (distance) P-C4' energy: -72.638 flat angles C4'-P-C4' energy: -67.716 flat angles P-C4'-P energy: -44.942 tors. eta vs tors. theta energy: -82.983 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -790.949226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.949226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.156922 (E_RNA) where: Base-Base interactions energy: -518.012 where: short stacking energy: -223.511 Base-Backbone interact. energy: -1.861 local terms energy: -274.283644 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -64.935 flat angles C4'-P-C4' energy: -59.443 flat angles P-C4'-P energy: -45.411 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 3.208 (S_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: 27 Temperature: 0.900000 Total energy: -1411.128731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.128731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.964353 (E_RNA) where: Base-Base interactions energy: -963.627 where: short stacking energy: -395.260 Base-Backbone interact. energy: -1.907 local terms energy: -454.430697 where: bonds (distance) C4'-P energy: -79.455 bonds (distance) P-C4' energy: -91.173 flat angles C4'-P-C4' energy: -94.879 flat angles P-C4'-P energy: -69.910 tors. eta vs tors. theta energy: -119.013 Dist. restrs. and SS energy: 8.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1374.665458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.665458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.973261 (E_RNA) where: Base-Base interactions energy: -917.667 where: short stacking energy: -399.991 Base-Backbone interact. energy: -1.932 local terms energy: -459.373831 where: bonds (distance) C4'-P energy: -87.557 bonds (distance) P-C4' energy: -92.953 flat angles C4'-P-C4' energy: -102.809 flat angles P-C4'-P energy: -58.392 tors. eta vs tors. theta energy: -117.664 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1184.069552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.069552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.637836 (E_RNA) where: Base-Base interactions energy: -755.676 where: short stacking energy: -380.642 Base-Backbone interact. energy: -0.724 local terms energy: -434.237989 where: bonds (distance) C4'-P energy: -79.042 bonds (distance) P-C4' energy: -86.181 flat angles C4'-P-C4' energy: -89.221 flat angles P-C4'-P energy: -66.353 tors. eta vs tors. theta energy: -113.441 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1241.126479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.126479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.102749 (E_RNA) where: Base-Base interactions energy: -808.363 where: short stacking energy: -357.031 Base-Backbone interact. energy: -1.917 local terms energy: -434.822958 where: bonds (distance) C4'-P energy: -72.572 bonds (distance) P-C4' energy: -92.822 flat angles C4'-P-C4' energy: -101.206 flat angles P-C4'-P energy: -61.321 tors. eta vs tors. theta energy: -106.902 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: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1120.106525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.106525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.541566 (E_RNA) where: Base-Base interactions energy: -752.637 where: short stacking energy: -335.112 Base-Backbone interact. energy: -3.141 local terms energy: -364.763727 where: bonds (distance) C4'-P energy: -61.916 bonds (distance) P-C4' energy: -81.293 flat angles C4'-P-C4' energy: -83.826 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -93.444 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: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1093.736991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.736991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.040697 (E_RNA) where: Base-Base interactions energy: -748.289 where: short stacking energy: -342.184 Base-Backbone interact. energy: 0.111 local terms energy: -345.862145 where: bonds (distance) C4'-P energy: -68.465 bonds (distance) P-C4' energy: -74.215 flat angles C4'-P-C4' energy: -65.188 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -84.630 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: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1024.774152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.774152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.975125 (E_RNA) where: Base-Base interactions energy: -675.572 where: short stacking energy: -284.078 Base-Backbone interact. energy: -1.696 local terms energy: -350.706749 where: bonds (distance) C4'-P energy: -76.965 bonds (distance) P-C4' energy: -73.062 flat angles C4'-P-C4' energy: -82.599 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -79.237 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: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -960.274417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.274417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.438087 (E_RNA) where: Base-Base interactions energy: -625.543 where: short stacking energy: -276.014 Base-Backbone interact. energy: -0.926 local terms energy: -334.969412 where: bonds (distance) C4'-P energy: -78.645 bonds (distance) P-C4' energy: -77.140 flat angles C4'-P-C4' energy: -68.286 flat angles P-C4'-P energy: -48.320 tors. eta vs tors. theta energy: -62.578 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: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -820.147750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.147750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.098791 (E_RNA) where: Base-Base interactions energy: -514.915 where: short stacking energy: -229.664 Base-Backbone interact. energy: -3.296 local terms energy: -307.887195 where: bonds (distance) C4'-P energy: -71.017 bonds (distance) P-C4' energy: -78.438 flat angles C4'-P-C4' energy: -67.803 flat angles P-C4'-P energy: -44.017 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -793.963093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.963093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.554424 (E_RNA) where: Base-Base interactions energy: -529.226 where: short stacking energy: -212.991 Base-Backbone interact. energy: -1.786 local terms energy: -268.542732 where: bonds (distance) C4'-P energy: -70.226 bonds (distance) P-C4' energy: -61.126 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -49.123 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1406.842412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.842412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.693689 (E_RNA) where: Base-Base interactions energy: -977.896 where: short stacking energy: -394.994 Base-Backbone interact. energy: 0.337 local terms energy: -438.134575 where: bonds (distance) C4'-P energy: -71.225 bonds (distance) P-C4' energy: -88.079 flat angles C4'-P-C4' energy: -97.216 flat angles P-C4'-P energy: -63.357 tors. eta vs tors. theta energy: -118.258 Dist. restrs. and SS energy: 8.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1360.791974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.791974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.269283 (E_RNA) where: Base-Base interactions energy: -934.455 where: short stacking energy: -397.372 Base-Backbone interact. energy: -0.508 local terms energy: -428.305780 where: bonds (distance) C4'-P energy: -80.019 bonds (distance) P-C4' energy: -87.277 flat angles C4'-P-C4' energy: -93.965 flat angles P-C4'-P energy: -51.321 tors. eta vs tors. theta energy: -115.723 Dist. restrs. and SS energy: 2.477 (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: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1155.190934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.190934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.231751 (E_RNA) where: Base-Base interactions energy: -749.691 where: short stacking energy: -361.196 Base-Backbone interact. energy: -1.552 local terms energy: -406.988677 where: bonds (distance) C4'-P energy: -85.474 bonds (distance) P-C4' energy: -67.630 flat angles C4'-P-C4' energy: -91.336 flat angles P-C4'-P energy: -55.637 tors. eta vs tors. theta energy: -106.911 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: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1187.300754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.300754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.628691 (E_RNA) where: Base-Base interactions energy: -777.677 where: short stacking energy: -380.410 Base-Backbone interact. energy: -2.006 local terms energy: -413.945723 where: bonds (distance) C4'-P energy: -78.103 bonds (distance) P-C4' energy: -88.980 flat angles C4'-P-C4' energy: -85.029 flat angles P-C4'-P energy: -60.849 tors. eta vs tors. theta energy: -100.986 Dist. restrs. and SS energy: 6.328 (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: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1135.903835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.903835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.838995 (E_RNA) where: Base-Base interactions energy: -730.607 where: short stacking energy: -306.901 Base-Backbone interact. energy: -2.349 local terms energy: -404.883434 where: bonds (distance) C4'-P energy: -79.036 bonds (distance) P-C4' energy: -86.673 flat angles C4'-P-C4' energy: -92.620 flat angles P-C4'-P energy: -55.304 tors. eta vs tors. theta energy: -91.249 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: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1074.947843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.947843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.327757 (E_RNA) where: Base-Base interactions energy: -680.589 where: short stacking energy: -308.360 Base-Backbone interact. energy: 1.643 local terms energy: -397.381777 where: bonds (distance) C4'-P energy: -80.393 bonds (distance) P-C4' energy: -91.379 flat angles C4'-P-C4' energy: -82.313 flat angles P-C4'-P energy: -56.451 tors. eta vs tors. theta energy: -86.846 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -993.379059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.379059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.159728 (E_RNA) where: Base-Base interactions energy: -631.164 where: short stacking energy: -290.037 Base-Backbone interact. energy: -0.511 local terms energy: -362.484140 where: bonds (distance) C4'-P energy: -76.534 bonds (distance) P-C4' energy: -70.502 flat angles C4'-P-C4' energy: -79.605 flat angles P-C4'-P energy: -60.248 tors. eta vs tors. theta energy: -75.595 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: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -962.363987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.363987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.889833 (E_RNA) where: Base-Base interactions energy: -611.208 where: short stacking energy: -277.188 Base-Backbone interact. energy: -1.327 local terms energy: -352.354256 where: bonds (distance) C4'-P energy: -80.571 bonds (distance) P-C4' energy: -71.828 flat angles C4'-P-C4' energy: -79.223 flat angles P-C4'-P energy: -52.779 tors. eta vs tors. theta energy: -67.953 Dist. restrs. and SS energy: 2.526 (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: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -840.111110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.111110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.897354 (E_RNA) where: Base-Base interactions energy: -543.646 where: short stacking energy: -219.160 Base-Backbone interact. energy: 2.192 local terms energy: -301.443048 where: bonds (distance) C4'-P energy: -67.834 bonds (distance) P-C4' energy: -76.805 flat angles C4'-P-C4' energy: -72.086 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -40.315 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: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -766.834079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.834079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.066254 (E_RNA) where: Base-Base interactions energy: -501.732 where: short stacking energy: -225.987 Base-Backbone interact. energy: 0.675 local terms energy: -271.008566 where: bonds (distance) C4'-P energy: -62.474 bonds (distance) P-C4' energy: -67.567 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1406.052811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.052811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.232896 (E_RNA) where: Base-Base interactions energy: -967.686 where: short stacking energy: -391.503 Base-Backbone interact. energy: -1.755 local terms energy: -444.791464 where: bonds (distance) C4'-P energy: -82.062 bonds (distance) P-C4' energy: -83.686 flat angles C4'-P-C4' energy: -93.575 flat angles P-C4'-P energy: -61.888 tors. eta vs tors. theta energy: -123.580 Dist. restrs. and SS energy: 8.180 (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: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1349.040126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.040126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.611020 (E_RNA) where: Base-Base interactions energy: -918.161 where: short stacking energy: -412.663 Base-Backbone interact. energy: -1.716 local terms energy: -433.734008 where: bonds (distance) C4'-P energy: -89.482 bonds (distance) P-C4' energy: -78.982 flat angles C4'-P-C4' energy: -87.327 flat angles P-C4'-P energy: -60.112 tors. eta vs tors. theta energy: -117.832 Dist. restrs. and SS energy: 4.571 (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: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1132.772804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.772804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.382499 (E_RNA) where: Base-Base interactions energy: -737.852 where: short stacking energy: -323.668 Base-Backbone interact. energy: -1.446 local terms energy: -396.084317 where: bonds (distance) C4'-P energy: -84.408 bonds (distance) P-C4' energy: -81.281 flat angles C4'-P-C4' energy: -87.676 flat angles P-C4'-P energy: -54.089 tors. eta vs tors. theta energy: -88.630 Dist. restrs. and SS energy: 2.610 (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: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1151.174543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.174543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.850008 (E_RNA) where: Base-Base interactions energy: -729.079 where: short stacking energy: -332.423 Base-Backbone interact. energy: 1.139 local terms energy: -428.909939 where: bonds (distance) C4'-P energy: -90.714 bonds (distance) P-C4' energy: -85.421 flat angles C4'-P-C4' energy: -91.643 flat angles P-C4'-P energy: -54.832 tors. eta vs tors. theta energy: -106.300 Dist. restrs. and SS energy: 5.675 (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: 29 Temperature: 1.100000 Total energy: -1134.136833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.136833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.720511 (E_RNA) where: Base-Base interactions energy: -742.329 where: short stacking energy: -333.876 Base-Backbone interact. energy: -2.168 local terms energy: -390.224135 where: bonds (distance) C4'-P energy: -74.686 bonds (distance) P-C4' energy: -75.046 flat angles C4'-P-C4' energy: -72.938 flat angles P-C4'-P energy: -66.491 tors. eta vs tors. theta energy: -101.062 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1077.372884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.372884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.057703 (E_RNA) where: Base-Base interactions energy: -704.924 where: short stacking energy: -307.548 Base-Backbone interact. energy: -0.485 local terms energy: -372.648474 where: bonds (distance) C4'-P energy: -78.771 bonds (distance) P-C4' energy: -78.009 flat angles C4'-P-C4' energy: -81.687 flat angles P-C4'-P energy: -44.856 tors. eta vs tors. theta energy: -89.326 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: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -992.124823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.124823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.987145 (E_RNA) where: Base-Base interactions energy: -629.962 where: short stacking energy: -288.680 Base-Backbone interact. energy: -3.210 local terms energy: -361.815507 where: bonds (distance) C4'-P energy: -64.333 bonds (distance) P-C4' energy: -72.956 flat angles C4'-P-C4' energy: -85.736 flat angles P-C4'-P energy: -56.727 tors. eta vs tors. theta energy: -82.065 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: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -968.311268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.311268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.018281 (E_RNA) where: Base-Base interactions energy: -652.537 where: short stacking energy: -268.631 Base-Backbone interact. energy: 0.388 local terms energy: -318.869376 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -78.858 flat angles C4'-P-C4' energy: -79.122 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -65.049 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -872.833209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.833209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.852156 (E_RNA) where: Base-Base interactions energy: -579.008 where: short stacking energy: -249.490 Base-Backbone interact. energy: -1.715 local terms energy: -299.129345 where: bonds (distance) C4'-P energy: -59.769 bonds (distance) P-C4' energy: -80.665 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -55.517 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -819.384637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.384637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.881806 (E_RNA) where: Base-Base interactions energy: -544.051 where: short stacking energy: -219.264 Base-Backbone interact. energy: -0.657 local terms energy: -284.174330 where: bonds (distance) C4'-P energy: -63.879 bonds (distance) P-C4' energy: -66.462 flat angles C4'-P-C4' energy: -71.545 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 9.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1404.740407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.740407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.797895 (E_RNA) where: Base-Base interactions energy: -966.059 where: short stacking energy: -402.049 Base-Backbone interact. energy: -2.985 local terms energy: -444.753697 where: bonds (distance) C4'-P energy: -76.386 bonds (distance) P-C4' energy: -90.342 flat angles C4'-P-C4' energy: -94.499 flat angles P-C4'-P energy: -65.621 tors. eta vs tors. theta energy: -117.906 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1353.843904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.843904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.707916 (E_RNA) where: Base-Base interactions energy: -897.787 where: short stacking energy: -380.700 Base-Backbone interact. energy: 1.098 local terms energy: -461.019500 where: bonds (distance) C4'-P energy: -89.974 bonds (distance) P-C4' energy: -90.536 flat angles C4'-P-C4' energy: -95.637 flat angles P-C4'-P energy: -67.746 tors. eta vs tors. theta energy: -117.127 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1180.951092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.951092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.545756 (E_RNA) where: Base-Base interactions energy: -748.433 where: short stacking energy: -372.196 Base-Backbone interact. energy: -1.382 local terms energy: -432.730628 where: bonds (distance) C4'-P energy: -75.508 bonds (distance) P-C4' energy: -85.361 flat angles C4'-P-C4' energy: -98.735 flat angles P-C4'-P energy: -62.066 tors. eta vs tors. theta energy: -111.060 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1181.672689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.672689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.250917 (E_RNA) where: Base-Base interactions energy: -761.971 where: short stacking energy: -356.614 Base-Backbone interact. energy: -1.076 local terms energy: -424.204098 where: bonds (distance) C4'-P energy: -85.022 bonds (distance) P-C4' energy: -79.244 flat angles C4'-P-C4' energy: -94.050 flat angles P-C4'-P energy: -57.051 tors. eta vs tors. theta energy: -108.837 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1111.009041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.009041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.130708 (E_RNA) where: Base-Base interactions energy: -717.718 where: short stacking energy: -334.548 Base-Backbone interact. energy: 3.497 local terms energy: -398.909309 where: bonds (distance) C4'-P energy: -80.001 bonds (distance) P-C4' energy: -90.268 flat angles C4'-P-C4' energy: -81.899 flat angles P-C4'-P energy: -55.329 tors. eta vs tors. theta energy: -91.413 Dist. restrs. and SS energy: 2.122 (S_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: 30 Temperature: 1.150000 Total energy: -1043.262877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.262877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.700511 (E_RNA) where: Base-Base interactions energy: -681.673 where: short stacking energy: -314.374 Base-Backbone interact. energy: -0.250 local terms energy: -363.777177 where: bonds (distance) C4'-P energy: -74.538 bonds (distance) P-C4' energy: -73.026 flat angles C4'-P-C4' energy: -80.262 flat angles P-C4'-P energy: -50.256 tors. eta vs tors. theta energy: -85.696 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: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1015.634600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.634600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.481200 (E_RNA) where: Base-Base interactions energy: -664.237 where: short stacking energy: -306.855 Base-Backbone interact. energy: 0.515 local terms energy: -353.758906 where: bonds (distance) C4'-P energy: -69.042 bonds (distance) P-C4' energy: -77.181 flat angles C4'-P-C4' energy: -74.850 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -86.022 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: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -932.519798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.519798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.977802 (E_RNA) where: Base-Base interactions energy: -599.654 where: short stacking energy: -256.459 Base-Backbone interact. energy: -1.387 local terms energy: -332.936616 where: bonds (distance) C4'-P energy: -81.034 bonds (distance) P-C4' energy: -62.260 flat angles C4'-P-C4' energy: -72.134 flat angles P-C4'-P energy: -47.009 tors. eta vs tors. theta energy: -70.499 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -895.180035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.180035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.887950 (E_RNA) where: Base-Base interactions energy: -585.818 where: short stacking energy: -229.934 Base-Backbone interact. energy: -0.245 local terms energy: -312.825189 where: bonds (distance) C4'-P energy: -73.293 bonds (distance) P-C4' energy: -70.789 flat angles C4'-P-C4' energy: -74.397 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -55.613 Dist. restrs. and SS energy: 3.708 (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: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -822.922314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.922314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.182521 (E_RNA) where: Base-Base interactions energy: -527.779 where: short stacking energy: -224.322 Base-Backbone interact. energy: 0.533 local terms energy: -300.936236 where: bonds (distance) C4'-P energy: -68.760 bonds (distance) P-C4' energy: -75.182 flat angles C4'-P-C4' energy: -72.097 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -55.631 Dist. restrs. and SS energy: 5.260 (S_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: 31 Temperature: 0.900000 Total energy: -1389.920998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.920998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.948167 (E_RNA) where: Base-Base interactions energy: -961.804 where: short stacking energy: -406.884 Base-Backbone interact. energy: -1.385 local terms energy: -436.759395 where: bonds (distance) C4'-P energy: -91.064 bonds (distance) P-C4' energy: -78.691 flat angles C4'-P-C4' energy: -85.959 flat angles P-C4'-P energy: -61.388 tors. eta vs tors. theta energy: -119.658 Dist. restrs. and SS energy: 10.027 (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: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1380.048052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.048052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.597841 (E_RNA) where: Base-Base interactions energy: -951.051 where: short stacking energy: -395.959 Base-Backbone interact. energy: -2.143 local terms energy: -430.404157 where: bonds (distance) C4'-P energy: -87.496 bonds (distance) P-C4' energy: -73.807 flat angles C4'-P-C4' energy: -98.700 flat angles P-C4'-P energy: -54.568 tors. eta vs tors. theta energy: -115.834 Dist. restrs. and SS energy: 3.550 (S_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: 31 Temperature: 1.000000 Total energy: -1167.091657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.091657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.254188 (E_RNA) where: Base-Base interactions energy: -752.242 where: short stacking energy: -318.807 Base-Backbone interact. energy: -2.054 local terms energy: -415.957836 where: bonds (distance) C4'-P energy: -83.747 bonds (distance) P-C4' energy: -93.663 flat angles C4'-P-C4' energy: -94.344 flat angles P-C4'-P energy: -60.964 tors. eta vs tors. theta energy: -83.240 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: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1142.240181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.240181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.769327 (E_RNA) where: Base-Base interactions energy: -727.139 where: short stacking energy: -333.662 Base-Backbone interact. energy: -1.437 local terms energy: -420.193105 where: bonds (distance) C4'-P energy: -82.777 bonds (distance) P-C4' energy: -83.310 flat angles C4'-P-C4' energy: -95.246 flat angles P-C4'-P energy: -63.762 tors. eta vs tors. theta energy: -95.098 Dist. restrs. and SS energy: 6.529 (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: 31 Temperature: 1.100000 Total energy: -1135.543703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.543703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.782921 (E_RNA) where: Base-Base interactions energy: -746.615 where: short stacking energy: -316.851 Base-Backbone interact. energy: 1.585 local terms energy: -392.753276 where: bonds (distance) C4'-P energy: -73.642 bonds (distance) P-C4' energy: -86.134 flat angles C4'-P-C4' energy: -79.663 flat angles P-C4'-P energy: -60.686 tors. eta vs tors. theta energy: -92.629 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1038.761756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.761756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.810374 (E_RNA) where: Base-Base interactions energy: -671.045 where: short stacking energy: -299.252 Base-Backbone interact. energy: -1.703 local terms energy: -369.062754 where: bonds (distance) C4'-P energy: -87.077 bonds (distance) P-C4' energy: -73.371 flat angles C4'-P-C4' energy: -86.645 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -79.496 Dist. restrs. and SS energy: 3.049 (S_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: 31 Temperature: 1.200000 Total energy: -1001.273013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.273013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.410295 (E_RNA) where: Base-Base interactions energy: -639.209 where: short stacking energy: -286.700 Base-Backbone interact. energy: -2.474 local terms energy: -362.727113 where: bonds (distance) C4'-P energy: -66.681 bonds (distance) P-C4' energy: -80.076 flat angles C4'-P-C4' energy: -82.764 flat angles P-C4'-P energy: -60.159 tors. eta vs tors. theta energy: -73.046 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -918.749850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.749850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.494717 (E_RNA) where: Base-Base interactions energy: -616.493 where: short stacking energy: -268.828 Base-Backbone interact. energy: 2.058 local terms energy: -311.059223 where: bonds (distance) C4'-P energy: -65.008 bonds (distance) P-C4' energy: -74.113 flat angles C4'-P-C4' energy: -77.857 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -57.688 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -923.167307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.167307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.240975 (E_RNA) where: Base-Base interactions energy: -585.752 where: short stacking energy: -259.793 Base-Backbone interact. energy: -1.042 local terms energy: -341.447091 where: bonds (distance) C4'-P energy: -75.617 bonds (distance) P-C4' energy: -75.052 flat angles C4'-P-C4' energy: -84.298 flat angles P-C4'-P energy: -47.379 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -866.228237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.228237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.356981 (E_RNA) where: Base-Base interactions energy: -559.289 where: short stacking energy: -257.167 Base-Backbone interact. energy: 2.563 local terms energy: -312.631461 where: bonds (distance) C4'-P energy: -65.878 bonds (distance) P-C4' energy: -83.139 flat angles C4'-P-C4' energy: -73.255 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -56.269 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: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1399.077607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.077607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.504626 (E_RNA) where: Base-Base interactions energy: -942.451 where: short stacking energy: -401.055 Base-Backbone interact. energy: -0.824 local terms energy: -463.229689 where: bonds (distance) C4'-P energy: -88.641 bonds (distance) P-C4' energy: -92.379 flat angles C4'-P-C4' energy: -89.882 flat angles P-C4'-P energy: -64.559 tors. eta vs tors. theta energy: -127.769 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1366.785074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.785074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.563718 (E_RNA) where: Base-Base interactions energy: -908.000 where: short stacking energy: -400.973 Base-Backbone interact. energy: -0.504 local terms energy: -461.059994 where: bonds (distance) C4'-P energy: -82.581 bonds (distance) P-C4' energy: -83.974 flat angles C4'-P-C4' energy: -91.800 flat angles P-C4'-P energy: -70.054 tors. eta vs tors. theta energy: -132.651 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1183.688706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.688706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.292116 (E_RNA) where: Base-Base interactions energy: -758.423 where: short stacking energy: -328.072 Base-Backbone interact. energy: -5.102 local terms energy: -422.767224 where: bonds (distance) C4'-P energy: -84.064 bonds (distance) P-C4' energy: -88.753 flat angles C4'-P-C4' energy: -92.929 flat angles P-C4'-P energy: -56.554 tors. eta vs tors. theta energy: -100.467 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1155.160433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.160433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.963216 (E_RNA) where: Base-Base interactions energy: -753.409 where: short stacking energy: -358.113 Base-Backbone interact. energy: -1.009 local terms energy: -407.545505 where: bonds (distance) C4'-P energy: -78.900 bonds (distance) P-C4' energy: -76.269 flat angles C4'-P-C4' energy: -84.976 flat angles P-C4'-P energy: -65.975 tors. eta vs tors. theta energy: -101.426 Dist. restrs. and SS energy: 6.803 (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: 32 Temperature: 1.100000 Total energy: -1097.988519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.988519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.195278 (E_RNA) where: Base-Base interactions energy: -730.318 where: short stacking energy: -335.854 Base-Backbone interact. energy: 0.140 local terms energy: -369.016815 where: bonds (distance) C4'-P energy: -70.526 bonds (distance) P-C4' energy: -80.693 flat angles C4'-P-C4' energy: -75.347 flat angles P-C4'-P energy: -52.243 tors. eta vs tors. theta energy: -90.207 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1034.357623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.357623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.424283 (E_RNA) where: Base-Base interactions energy: -681.684 where: short stacking energy: -306.038 Base-Backbone interact. energy: 0.434 local terms energy: -354.173786 where: bonds (distance) C4'-P energy: -76.982 bonds (distance) P-C4' energy: -74.587 flat angles C4'-P-C4' energy: -83.362 flat angles P-C4'-P energy: -45.525 tors. eta vs tors. theta energy: -73.718 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: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -979.731535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.731535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.210621 (E_RNA) where: Base-Base interactions energy: -650.748 where: short stacking energy: -291.386 Base-Backbone interact. energy: 0.730 local terms energy: -331.193232 where: bonds (distance) C4'-P energy: -67.889 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -80.902 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -79.318 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: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -921.025894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.025894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.459418 (E_RNA) where: Base-Base interactions energy: -591.212 where: short stacking energy: -256.145 Base-Backbone interact. energy: -0.571 local terms energy: -334.676871 where: bonds (distance) C4'-P energy: -78.423 bonds (distance) P-C4' energy: -79.585 flat angles C4'-P-C4' energy: -75.099 flat angles P-C4'-P energy: -47.714 tors. eta vs tors. theta energy: -53.856 Dist. restrs. and SS energy: 5.434 (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: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -915.045034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.045034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.447616 (E_RNA) where: Base-Base interactions energy: -592.169 where: short stacking energy: -241.841 Base-Backbone interact. energy: -2.796 local terms energy: -321.482506 where: bonds (distance) C4'-P energy: -65.355 bonds (distance) P-C4' energy: -65.987 flat angles C4'-P-C4' energy: -80.498 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -65.162 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: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -907.656508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.656508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.628739 (E_RNA) where: Base-Base interactions energy: -586.358 where: short stacking energy: -260.018 Base-Backbone interact. energy: -3.252 local terms energy: -323.018378 where: bonds (distance) C4'-P energy: -62.197 bonds (distance) P-C4' energy: -70.980 flat angles C4'-P-C4' energy: -67.398 flat angles P-C4'-P energy: -53.133 tors. eta vs tors. theta energy: -69.310 Dist. restrs. and SS energy: 4.972 (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: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1394.730998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.730998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.523009 (E_RNA) where: Base-Base interactions energy: -933.854 where: short stacking energy: -401.233 Base-Backbone interact. energy: 0.241 local terms energy: -469.909814 where: bonds (distance) C4'-P energy: -89.880 bonds (distance) P-C4' energy: -97.228 flat angles C4'-P-C4' energy: -94.378 flat angles P-C4'-P energy: -61.005 tors. eta vs tors. theta energy: -127.418 Dist. restrs. and SS energy: 8.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1375.977484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.977484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.385481 (E_RNA) where: Base-Base interactions energy: -924.926 where: short stacking energy: -398.626 Base-Backbone interact. energy: -2.778 local terms energy: -450.681302 where: bonds (distance) C4'-P energy: -89.423 bonds (distance) P-C4' energy: -81.484 flat angles C4'-P-C4' energy: -92.673 flat angles P-C4'-P energy: -56.979 tors. eta vs tors. theta energy: -130.121 Dist. restrs. and SS energy: 2.408 (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: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1209.964105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.964105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.045854 (E_RNA) where: Base-Base interactions energy: -774.050 where: short stacking energy: -353.366 Base-Backbone interact. energy: -2.236 local terms energy: -435.759833 where: bonds (distance) C4'-P energy: -82.509 bonds (distance) P-C4' energy: -86.961 flat angles C4'-P-C4' energy: -95.359 flat angles P-C4'-P energy: -61.923 tors. eta vs tors. theta energy: -109.009 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1128.735873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.735873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.536051 (E_RNA) where: Base-Base interactions energy: -728.099 where: short stacking energy: -336.634 Base-Backbone interact. energy: -1.266 local terms energy: -404.170948 where: bonds (distance) C4'-P energy: -95.304 bonds (distance) P-C4' energy: -72.386 flat angles C4'-P-C4' energy: -80.400 flat angles P-C4'-P energy: -51.500 tors. eta vs tors. theta energy: -104.581 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: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1156.907172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.907172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.333265 (E_RNA) where: Base-Base interactions energy: -765.023 where: short stacking energy: -345.512 Base-Backbone interact. energy: -1.848 local terms energy: -390.462034 where: bonds (distance) C4'-P energy: -65.467 bonds (distance) P-C4' energy: -68.011 flat angles C4'-P-C4' energy: -86.158 flat angles P-C4'-P energy: -67.323 tors. eta vs tors. theta energy: -103.502 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1045.419634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.419634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.338537 (E_RNA) where: Base-Base interactions energy: -701.630 where: short stacking energy: -311.423 Base-Backbone interact. energy: -1.076 local terms energy: -343.632921 where: bonds (distance) C4'-P energy: -66.521 bonds (distance) P-C4' energy: -61.297 flat angles C4'-P-C4' energy: -84.541 flat angles P-C4'-P energy: -51.952 tors. eta vs tors. theta energy: -79.321 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -971.183662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.183662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.134517 (E_RNA) where: Base-Base interactions energy: -632.839 where: short stacking energy: -281.696 Base-Backbone interact. energy: -2.347 local terms energy: -339.947859 where: bonds (distance) C4'-P energy: -73.913 bonds (distance) P-C4' energy: -67.636 flat angles C4'-P-C4' energy: -84.657 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -75.584 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: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -917.206516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.206516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.804476 (E_RNA) where: Base-Base interactions energy: -582.086 where: short stacking energy: -269.618 Base-Backbone interact. energy: -0.971 local terms energy: -337.747439 where: bonds (distance) C4'-P energy: -81.402 bonds (distance) P-C4' energy: -56.691 flat angles C4'-P-C4' energy: -76.150 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -77.110 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -881.025479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.025479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.330693 (E_RNA) where: Base-Base interactions energy: -559.892 where: short stacking energy: -252.540 Base-Backbone interact. energy: -0.242 local terms energy: -330.196487 where: bonds (distance) C4'-P energy: -79.167 bonds (distance) P-C4' energy: -84.508 flat angles C4'-P-C4' energy: -69.391 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: 9.305 (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: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -887.871329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.871329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.549288 (E_RNA) where: Base-Base interactions energy: -580.269 where: short stacking energy: -257.213 Base-Backbone interact. energy: 0.453 local terms energy: -312.733413 where: bonds (distance) C4'-P energy: -72.162 bonds (distance) P-C4' energy: -64.485 flat angles C4'-P-C4' energy: -66.524 flat angles P-C4'-P energy: -49.594 tors. eta vs tors. theta energy: -59.969 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1421.026512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.026512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.753985 (E_RNA) where: Base-Base interactions energy: -968.892 where: short stacking energy: -407.334 Base-Backbone interact. energy: -2.875 local terms energy: -453.986934 where: bonds (distance) C4'-P energy: -80.567 bonds (distance) P-C4' energy: -81.778 flat angles C4'-P-C4' energy: -94.843 flat angles P-C4'-P energy: -74.498 tors. eta vs tors. theta energy: -122.302 Dist. restrs. and SS energy: 4.727 (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: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1363.440415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.440415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.895530 (E_RNA) where: Base-Base interactions energy: -925.508 where: short stacking energy: -396.837 Base-Backbone interact. energy: 0.798 local terms energy: -446.185620 where: bonds (distance) C4'-P energy: -75.449 bonds (distance) P-C4' energy: -87.177 flat angles C4'-P-C4' energy: -104.850 flat angles P-C4'-P energy: -61.149 tors. eta vs tors. theta energy: -117.561 Dist. restrs. and SS energy: 7.455 (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: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1199.556160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.556160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.071686 (E_RNA) where: Base-Base interactions energy: -766.833 where: short stacking energy: -361.494 Base-Backbone interact. energy: -0.722 local terms energy: -433.516094 where: bonds (distance) C4'-P energy: -78.667 bonds (distance) P-C4' energy: -84.150 flat angles C4'-P-C4' energy: -97.789 flat angles P-C4'-P energy: -71.188 tors. eta vs tors. theta energy: -101.721 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: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1117.240712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.240712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.270127 (E_RNA) where: Base-Base interactions energy: -742.178 where: short stacking energy: -334.191 Base-Backbone interact. energy: -1.850 local terms energy: -379.241786 where: bonds (distance) C4'-P energy: -79.000 bonds (distance) P-C4' energy: -74.620 flat angles C4'-P-C4' energy: -75.782 flat angles P-C4'-P energy: -59.815 tors. eta vs tors. theta energy: -90.024 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1147.112054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.112054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.032862 (E_RNA) where: Base-Base interactions energy: -746.857 where: short stacking energy: -349.659 Base-Backbone interact. energy: 0.190 local terms energy: -401.366177 where: bonds (distance) C4'-P energy: -87.438 bonds (distance) P-C4' energy: -60.320 flat angles C4'-P-C4' energy: -91.931 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -108.049 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1080.530160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.530160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.417234 (E_RNA) where: Base-Base interactions energy: -713.927 where: short stacking energy: -312.627 Base-Backbone interact. energy: 2.260 local terms energy: -369.749585 where: bonds (distance) C4'-P energy: -70.738 bonds (distance) P-C4' energy: -84.011 flat angles C4'-P-C4' energy: -79.443 flat angles P-C4'-P energy: -49.972 tors. eta vs tors. theta energy: -85.586 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: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -969.278289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.278289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.601974 (E_RNA) where: Base-Base interactions energy: -633.179 where: short stacking energy: -284.520 Base-Backbone interact. energy: 1.580 local terms energy: -341.002572 where: bonds (distance) C4'-P energy: -74.888 bonds (distance) P-C4' energy: -70.384 flat angles C4'-P-C4' energy: -66.092 flat angles P-C4'-P energy: -54.037 tors. eta vs tors. theta energy: -75.602 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -972.648467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.648467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.057307 (E_RNA) where: Base-Base interactions energy: -631.320 where: short stacking energy: -287.118 Base-Backbone interact. energy: 2.939 local terms energy: -348.675565 where: bonds (distance) C4'-P energy: -64.721 bonds (distance) P-C4' energy: -80.075 flat angles C4'-P-C4' energy: -81.185 flat angles P-C4'-P energy: -43.250 tors. eta vs tors. theta energy: -79.445 Dist. restrs. and SS energy: 4.409 (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: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -929.649757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.649757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.001631 (E_RNA) where: Base-Base interactions energy: -599.454 where: short stacking energy: -256.946 Base-Backbone interact. energy: -1.683 local terms energy: -332.864106 where: bonds (distance) C4'-P energy: -74.084 bonds (distance) P-C4' energy: -86.406 flat angles C4'-P-C4' energy: -68.593 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -57.466 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -875.256107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.256107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.659628 (E_RNA) where: Base-Base interactions energy: -555.122 where: short stacking energy: -263.143 Base-Backbone interact. energy: -3.241 local terms energy: -324.297209 where: bonds (distance) C4'-P energy: -69.306 bonds (distance) P-C4' energy: -72.404 flat angles C4'-P-C4' energy: -64.690 flat angles P-C4'-P energy: -50.335 tors. eta vs tors. theta energy: -67.562 Dist. restrs. and SS energy: 7.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1406.278177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.278177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.047483 (E_RNA) where: Base-Base interactions energy: -947.851 where: short stacking energy: -401.395 Base-Backbone interact. energy: -1.600 local terms energy: -458.596401 where: bonds (distance) C4'-P energy: -87.393 bonds (distance) P-C4' energy: -91.761 flat angles C4'-P-C4' energy: -99.582 flat angles P-C4'-P energy: -67.563 tors. eta vs tors. theta energy: -112.297 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: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1359.385983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.385983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.148829 (E_RNA) where: Base-Base interactions energy: -905.423 where: short stacking energy: -397.767 Base-Backbone interact. energy: -0.985 local terms energy: -460.741228 where: bonds (distance) C4'-P energy: -84.433 bonds (distance) P-C4' energy: -96.715 flat angles C4'-P-C4' energy: -91.599 flat angles P-C4'-P energy: -60.458 tors. eta vs tors. theta energy: -127.536 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1241.105580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.105580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.590178 (E_RNA) where: Base-Base interactions energy: -826.658 where: short stacking energy: -360.026 Base-Backbone interact. energy: -2.262 local terms energy: -414.670058 where: bonds (distance) C4'-P energy: -73.134 bonds (distance) P-C4' energy: -90.208 flat angles C4'-P-C4' energy: -93.346 flat angles P-C4'-P energy: -59.603 tors. eta vs tors. theta energy: -98.379 Dist. restrs. and SS energy: 2.485 (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: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1129.687545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.687545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.854149 (E_RNA) where: Base-Base interactions energy: -729.840 where: short stacking energy: -333.678 Base-Backbone interact. energy: -0.315 local terms energy: -405.699584 where: bonds (distance) C4'-P energy: -80.439 bonds (distance) P-C4' energy: -81.331 flat angles C4'-P-C4' energy: -86.687 flat angles P-C4'-P energy: -60.273 tors. eta vs tors. theta energy: -96.969 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: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1121.399948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.399948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.135241 (E_RNA) where: Base-Base interactions energy: -752.820 where: short stacking energy: -344.084 Base-Backbone interact. energy: -1.474 local terms energy: -367.841558 where: bonds (distance) C4'-P energy: -66.363 bonds (distance) P-C4' energy: -78.104 flat angles C4'-P-C4' energy: -79.681 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -102.955 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: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1064.089694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.089694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.798795 (E_RNA) where: Base-Base interactions energy: -682.054 where: short stacking energy: -327.566 Base-Backbone interact. energy: -1.563 local terms energy: -381.181577 where: bonds (distance) C4'-P energy: -72.797 bonds (distance) P-C4' energy: -91.008 flat angles C4'-P-C4' energy: -77.420 flat angles P-C4'-P energy: -56.944 tors. eta vs tors. theta energy: -83.013 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -987.799612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.799612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.369663 (E_RNA) where: Base-Base interactions energy: -638.877 where: short stacking energy: -283.399 Base-Backbone interact. energy: 1.677 local terms energy: -352.169364 where: bonds (distance) C4'-P energy: -70.702 bonds (distance) P-C4' energy: -78.697 flat angles C4'-P-C4' energy: -82.579 flat angles P-C4'-P energy: -48.084 tors. eta vs tors. theta energy: -72.108 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: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -951.368869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.368869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.561728 (E_RNA) where: Base-Base interactions energy: -631.122 where: short stacking energy: -265.906 Base-Backbone interact. energy: 2.200 local terms energy: -324.639940 where: bonds (distance) C4'-P energy: -72.181 bonds (distance) P-C4' energy: -64.723 flat angles C4'-P-C4' energy: -62.305 flat angles P-C4'-P energy: -55.704 tors. eta vs tors. theta energy: -69.727 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -923.085551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.085551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.738769 (E_RNA) where: Base-Base interactions energy: -583.259 where: short stacking energy: -261.306 Base-Backbone interact. energy: 3.547 local terms energy: -348.027215 where: bonds (distance) C4'-P energy: -70.507 bonds (distance) P-C4' energy: -84.252 flat angles C4'-P-C4' energy: -80.094 flat angles P-C4'-P energy: -50.876 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: 4.653 (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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -881.485546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.485546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.718382 (E_RNA) where: Base-Base interactions energy: -582.954 where: short stacking energy: -249.937 Base-Backbone interact. energy: 1.589 local terms energy: -303.353125 where: bonds (distance) C4'-P energy: -60.607 bonds (distance) P-C4' energy: -69.343 flat angles C4'-P-C4' energy: -68.768 flat angles P-C4'-P energy: -53.639 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 3.233 (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: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1411.108410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.108410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.237462 (E_RNA) where: Base-Base interactions energy: -939.451 where: short stacking energy: -389.456 Base-Backbone interact. energy: -6.523 local terms energy: -467.264058 where: bonds (distance) C4'-P energy: -94.603 bonds (distance) P-C4' energy: -90.849 flat angles C4'-P-C4' energy: -94.676 flat angles P-C4'-P energy: -59.972 tors. eta vs tors. theta energy: -127.163 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: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1378.921064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.921064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.615889 (E_RNA) where: Base-Base interactions energy: -950.913 where: short stacking energy: -397.578 Base-Backbone interact. energy: -0.768 local terms energy: -433.934743 where: bonds (distance) C4'-P energy: -89.775 bonds (distance) P-C4' energy: -75.611 flat angles C4'-P-C4' energy: -88.842 flat angles P-C4'-P energy: -52.571 tors. eta vs tors. theta energy: -127.135 Dist. restrs. and SS energy: 6.695 (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: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1245.338609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.338609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.787295 (E_RNA) where: Base-Base interactions energy: -828.205 where: short stacking energy: -371.052 Base-Backbone interact. energy: -1.233 local terms energy: -419.349667 where: bonds (distance) C4'-P energy: -84.534 bonds (distance) P-C4' energy: -79.653 flat angles C4'-P-C4' energy: -92.729 flat angles P-C4'-P energy: -64.826 tors. eta vs tors. theta energy: -97.607 Dist. restrs. and SS energy: 3.449 (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: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1136.708314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.708314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.630504 (E_RNA) where: Base-Base interactions energy: -724.995 where: short stacking energy: -335.905 Base-Backbone interact. energy: -0.585 local terms energy: -417.050563 where: bonds (distance) C4'-P energy: -76.181 bonds (distance) P-C4' energy: -87.966 flat angles C4'-P-C4' energy: -89.225 flat angles P-C4'-P energy: -67.565 tors. eta vs tors. theta energy: -96.114 Dist. restrs. and SS energy: 5.922 (S_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: 36 Temperature: 1.100000 Total energy: -1122.824613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.824613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.925372 (E_RNA) where: Base-Base interactions energy: -726.939 where: short stacking energy: -349.564 Base-Backbone interact. energy: -2.841 local terms energy: -394.145564 where: bonds (distance) C4'-P energy: -65.067 bonds (distance) P-C4' energy: -86.911 flat angles C4'-P-C4' energy: -81.613 flat angles P-C4'-P energy: -59.550 tors. eta vs tors. theta energy: -101.004 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: 36 Temperature: 1.150000 Total energy: -1107.307809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.307809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.126656 (E_RNA) where: Base-Base interactions energy: -724.444 where: short stacking energy: -313.995 Base-Backbone interact. energy: -1.452 local terms energy: -382.231034 where: bonds (distance) C4'-P energy: -69.123 bonds (distance) P-C4' energy: -76.038 flat angles C4'-P-C4' energy: -88.646 flat angles P-C4'-P energy: -63.249 tors. eta vs tors. theta energy: -85.175 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1015.669545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.669545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.573188 (E_RNA) where: Base-Base interactions energy: -654.892 where: short stacking energy: -301.209 Base-Backbone interact. energy: -2.130 local terms energy: -361.551305 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -85.925 flat angles C4'-P-C4' energy: -78.367 flat angles P-C4'-P energy: -52.127 tors. eta vs tors. theta energy: -86.597 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -910.751889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.751889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.466913 (E_RNA) where: Base-Base interactions energy: -585.464 where: short stacking energy: -249.361 Base-Backbone interact. energy: -2.161 local terms energy: -324.841373 where: bonds (distance) C4'-P energy: -73.295 bonds (distance) P-C4' energy: -80.869 flat angles C4'-P-C4' energy: -82.139 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -57.841 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -945.291439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.291439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.643365 (E_RNA) where: Base-Base interactions energy: -607.821 where: short stacking energy: -253.926 Base-Backbone interact. energy: -2.393 local terms energy: -338.429345 where: bonds (distance) C4'-P energy: -68.135 bonds (distance) P-C4' energy: -82.841 flat angles C4'-P-C4' energy: -75.462 flat angles P-C4'-P energy: -48.316 tors. eta vs tors. theta energy: -63.675 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -848.247475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.247475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.566661 (E_RNA) where: Base-Base interactions energy: -544.522 where: short stacking energy: -243.842 Base-Backbone interact. energy: -1.924 local terms energy: -309.120907 where: bonds (distance) C4'-P energy: -60.342 bonds (distance) P-C4' energy: -65.916 flat angles C4'-P-C4' energy: -64.735 flat angles P-C4'-P energy: -48.929 tors. eta vs tors. theta energy: -69.199 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: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1406.881866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.881866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.442567 (E_RNA) where: Base-Base interactions energy: -950.296 where: short stacking energy: -421.765 Base-Backbone interact. energy: -1.745 local terms energy: -460.401585 where: bonds (distance) C4'-P energy: -78.196 bonds (distance) P-C4' energy: -96.582 flat angles C4'-P-C4' energy: -90.799 flat angles P-C4'-P energy: -66.154 tors. eta vs tors. theta energy: -128.671 Dist. restrs. and SS energy: 5.561 (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: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1380.499993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.499993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.128140 (E_RNA) where: Base-Base interactions energy: -926.242 where: short stacking energy: -386.585 Base-Backbone interact. energy: 1.566 local terms energy: -462.452707 where: bonds (distance) C4'-P energy: -85.209 bonds (distance) P-C4' energy: -87.030 flat angles C4'-P-C4' energy: -92.475 flat angles P-C4'-P energy: -70.732 tors. eta vs tors. theta energy: -127.007 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1239.297085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.297085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.441500 (E_RNA) where: Base-Base interactions energy: -825.445 where: short stacking energy: -359.897 Base-Backbone interact. energy: -0.289 local terms energy: -416.707106 where: bonds (distance) C4'-P energy: -88.332 bonds (distance) P-C4' energy: -77.763 flat angles C4'-P-C4' energy: -84.920 flat angles P-C4'-P energy: -54.034 tors. eta vs tors. theta energy: -111.657 Dist. restrs. and SS energy: 3.144 (S_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: 37 Temperature: 1.050000 Total energy: -1127.689441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.689441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.356999 (E_RNA) where: Base-Base interactions energy: -745.902 where: short stacking energy: -347.963 Base-Backbone interact. energy: -0.758 local terms energy: -381.697321 where: bonds (distance) C4'-P energy: -79.411 bonds (distance) P-C4' energy: -64.470 flat angles C4'-P-C4' energy: -87.205 flat angles P-C4'-P energy: -54.929 tors. eta vs tors. theta energy: -95.682 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: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1113.409054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.409054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.997994 (E_RNA) where: Base-Base interactions energy: -718.127 where: short stacking energy: -345.200 Base-Backbone interact. energy: -0.335 local terms energy: -400.535843 where: bonds (distance) C4'-P energy: -78.815 bonds (distance) P-C4' energy: -69.982 flat angles C4'-P-C4' energy: -86.436 flat angles P-C4'-P energy: -61.737 tors. eta vs tors. theta energy: -103.566 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1040.880115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.880115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.185705 (E_RNA) where: Base-Base interactions energy: -709.562 where: short stacking energy: -305.053 Base-Backbone interact. energy: -1.283 local terms energy: -330.340651 where: bonds (distance) C4'-P energy: -62.552 bonds (distance) P-C4' energy: -75.866 flat angles C4'-P-C4' energy: -70.988 flat angles P-C4'-P energy: -55.573 tors. eta vs tors. theta energy: -65.362 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: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1012.698359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.698359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.603648 (E_RNA) where: Base-Base interactions energy: -645.615 where: short stacking energy: -296.508 Base-Backbone interact. energy: -0.636 local terms energy: -370.352250 where: bonds (distance) C4'-P energy: -67.660 bonds (distance) P-C4' energy: -71.078 flat angles C4'-P-C4' energy: -91.163 flat angles P-C4'-P energy: -55.713 tors. eta vs tors. theta energy: -84.738 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -966.078908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.078908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.644012 (E_RNA) where: Base-Base interactions energy: -623.121 where: short stacking energy: -273.176 Base-Backbone interact. energy: -2.627 local terms energy: -343.895796 where: bonds (distance) C4'-P energy: -73.613 bonds (distance) P-C4' energy: -78.309 flat angles C4'-P-C4' energy: -73.232 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -70.748 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: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -896.493134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.493134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.414969 (E_RNA) where: Base-Base interactions energy: -575.074 where: short stacking energy: -253.122 Base-Backbone interact. energy: -2.475 local terms energy: -323.865776 where: bonds (distance) C4'-P energy: -60.168 bonds (distance) P-C4' energy: -87.503 flat angles C4'-P-C4' energy: -63.799 flat angles P-C4'-P energy: -49.569 tors. eta vs tors. theta energy: -62.826 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -876.699611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.699611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.317519 (E_RNA) where: Base-Base interactions energy: -565.070 where: short stacking energy: -247.088 Base-Backbone interact. energy: 4.910 local terms energy: -325.156907 where: bonds (distance) C4'-P energy: -74.425 bonds (distance) P-C4' energy: -69.387 flat angles C4'-P-C4' energy: -79.734 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -61.038 Dist. restrs. and SS energy: 8.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1398.570886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.570886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.982846 (E_RNA) where: Base-Base interactions energy: -943.365 where: short stacking energy: -411.748 Base-Backbone interact. energy: -1.530 local terms energy: -458.087978 where: bonds (distance) C4'-P energy: -88.979 bonds (distance) P-C4' energy: -84.033 flat angles C4'-P-C4' energy: -91.892 flat angles P-C4'-P energy: -69.673 tors. eta vs tors. theta energy: -123.511 Dist. restrs. and SS energy: 4.412 (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: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1383.451531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.451531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.724450 (E_RNA) where: Base-Base interactions energy: -952.214 where: short stacking energy: -400.849 Base-Backbone interact. energy: -1.730 local terms energy: -436.780658 where: bonds (distance) C4'-P energy: -82.212 bonds (distance) P-C4' energy: -82.819 flat angles C4'-P-C4' energy: -91.368 flat angles P-C4'-P energy: -62.645 tors. eta vs tors. theta energy: -117.736 Dist. restrs. and SS energy: 7.273 (S_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: 38 Temperature: 1.000000 Total energy: -1273.681102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.681102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.651995 (E_RNA) where: Base-Base interactions energy: -838.767 where: short stacking energy: -378.033 Base-Backbone interact. energy: -0.131 local terms energy: -436.754380 where: bonds (distance) C4'-P energy: -81.560 bonds (distance) P-C4' energy: -91.654 flat angles C4'-P-C4' energy: -90.155 flat angles P-C4'-P energy: -54.207 tors. eta vs tors. theta energy: -119.178 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: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1104.500636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.500636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.619728 (E_RNA) where: Base-Base interactions energy: -708.292 where: short stacking energy: -322.680 Base-Backbone interact. energy: -0.717 local terms energy: -396.610411 where: bonds (distance) C4'-P energy: -88.660 bonds (distance) P-C4' energy: -72.580 flat angles C4'-P-C4' energy: -91.451 flat angles P-C4'-P energy: -50.493 tors. eta vs tors. theta energy: -93.426 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1093.602003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.602003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.017270 (E_RNA) where: Base-Base interactions energy: -724.396 where: short stacking energy: -307.038 Base-Backbone interact. energy: -0.313 local terms energy: -375.308467 where: bonds (distance) C4'-P energy: -85.188 bonds (distance) P-C4' energy: -71.008 flat angles C4'-P-C4' energy: -85.919 flat angles P-C4'-P energy: -53.850 tors. eta vs tors. theta energy: -79.344 Dist. restrs. and SS energy: 6.415 (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: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1043.012109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.012109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.500281 (E_RNA) where: Base-Base interactions energy: -656.767 where: short stacking energy: -292.855 Base-Backbone interact. energy: -4.030 local terms energy: -384.703338 where: bonds (distance) C4'-P energy: -75.676 bonds (distance) P-C4' energy: -83.130 flat angles C4'-P-C4' energy: -76.501 flat angles P-C4'-P energy: -64.865 tors. eta vs tors. theta energy: -84.531 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -978.711339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.711339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.058722 (E_RNA) where: Base-Base interactions energy: -647.954 where: short stacking energy: -290.816 Base-Backbone interact. energy: -1.797 local terms energy: -331.306973 where: bonds (distance) C4'-P energy: -59.268 bonds (distance) P-C4' energy: -88.556 flat angles C4'-P-C4' energy: -53.819 flat angles P-C4'-P energy: -56.159 tors. eta vs tors. theta energy: -73.505 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: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -969.077160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.077160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.554584 (E_RNA) where: Base-Base interactions energy: -651.809 where: short stacking energy: -280.363 Base-Backbone interact. energy: -3.648 local terms energy: -317.097728 where: bonds (distance) C4'-P energy: -67.504 bonds (distance) P-C4' energy: -75.223 flat angles C4'-P-C4' energy: -67.549 flat angles P-C4'-P energy: -48.000 tors. eta vs tors. theta energy: -58.822 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -898.669610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.669610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.199561 (E_RNA) where: Base-Base interactions energy: -579.253 where: short stacking energy: -254.886 Base-Backbone interact. energy: -2.937 local terms energy: -322.009258 where: bonds (distance) C4'-P energy: -68.306 bonds (distance) P-C4' energy: -72.005 flat angles C4'-P-C4' energy: -80.159 flat angles P-C4'-P energy: -52.703 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -878.472725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.472725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.177832 (E_RNA) where: Base-Base interactions energy: -561.689 where: short stacking energy: -242.800 Base-Backbone interact. energy: -1.940 local terms energy: -321.549300 where: bonds (distance) C4'-P energy: -62.507 bonds (distance) P-C4' energy: -64.916 flat angles C4'-P-C4' energy: -72.391 flat angles P-C4'-P energy: -60.028 tors. eta vs tors. theta energy: -61.707 Dist. restrs. and SS energy: 6.705 (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: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1390.144871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.144871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.472885 (E_RNA) where: Base-Base interactions energy: -938.372 where: short stacking energy: -395.462 Base-Backbone interact. energy: -0.762 local terms energy: -454.338896 where: bonds (distance) C4'-P energy: -83.743 bonds (distance) P-C4' energy: -84.415 flat angles C4'-P-C4' energy: -98.047 flat angles P-C4'-P energy: -71.786 tors. eta vs tors. theta energy: -116.348 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1404.291612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.291612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.841328 (E_RNA) where: Base-Base interactions energy: -967.306 where: short stacking energy: -425.434 Base-Backbone interact. energy: -0.951 local terms energy: -443.584353 where: bonds (distance) C4'-P energy: -75.104 bonds (distance) P-C4' energy: -85.244 flat angles C4'-P-C4' energy: -98.115 flat angles P-C4'-P energy: -63.558 tors. eta vs tors. theta energy: -121.562 Dist. restrs. and SS energy: 7.550 (S_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: 39 Temperature: 1.000000 Total energy: -1256.173682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.173682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.523768 (E_RNA) where: Base-Base interactions energy: -836.572 where: short stacking energy: -386.395 Base-Backbone interact. energy: 1.182 local terms energy: -424.133179 where: bonds (distance) C4'-P energy: -83.303 bonds (distance) P-C4' energy: -81.500 flat angles C4'-P-C4' energy: -87.291 flat angles P-C4'-P energy: -53.905 tors. eta vs tors. theta energy: -118.133 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1125.671323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.671323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.115195 (E_RNA) where: Base-Base interactions energy: -750.830 where: short stacking energy: -331.862 Base-Backbone interact. energy: -1.426 local terms energy: -374.859195 where: bonds (distance) C4'-P energy: -72.543 bonds (distance) P-C4' energy: -73.031 flat angles C4'-P-C4' energy: -83.715 flat angles P-C4'-P energy: -57.519 tors. eta vs tors. theta energy: -88.051 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: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1101.553530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.553530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.978319 (E_RNA) where: Base-Base interactions energy: -731.776 where: short stacking energy: -304.157 Base-Backbone interact. energy: 0.189 local terms energy: -375.392142 where: bonds (distance) C4'-P energy: -68.218 bonds (distance) P-C4' energy: -94.717 flat angles C4'-P-C4' energy: -88.178 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -86.320 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1065.633716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.633716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.165641 (E_RNA) where: Base-Base interactions energy: -702.151 where: short stacking energy: -308.600 Base-Backbone interact. energy: -4.496 local terms energy: -360.519228 where: bonds (distance) C4'-P energy: -58.600 bonds (distance) P-C4' energy: -81.278 flat angles C4'-P-C4' energy: -83.245 flat angles P-C4'-P energy: -49.346 tors. eta vs tors. theta energy: -88.050 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1001.504661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.504661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.241101 (E_RNA) where: Base-Base interactions energy: -641.486 where: short stacking energy: -273.192 Base-Backbone interact. energy: -1.614 local terms energy: -359.141164 where: bonds (distance) C4'-P energy: -80.184 bonds (distance) P-C4' energy: -71.015 flat angles C4'-P-C4' energy: -83.383 flat angles P-C4'-P energy: -54.383 tors. eta vs tors. theta energy: -70.177 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -962.343222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.343222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.043641 (E_RNA) where: Base-Base interactions energy: -626.606 where: short stacking energy: -284.377 Base-Backbone interact. energy: 3.988 local terms energy: -343.426491 where: bonds (distance) C4'-P energy: -58.065 bonds (distance) P-C4' energy: -75.772 flat angles C4'-P-C4' energy: -79.521 flat angles P-C4'-P energy: -55.465 tors. eta vs tors. theta energy: -74.604 Dist. restrs. and SS energy: 3.700 (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: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -900.095193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.095193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.214310 (E_RNA) where: Base-Base interactions energy: -592.646 where: short stacking energy: -263.275 Base-Backbone interact. energy: 0.602 local terms energy: -311.170784 where: bonds (distance) C4'-P energy: -59.004 bonds (distance) P-C4' energy: -72.104 flat angles C4'-P-C4' energy: -74.560 flat angles P-C4'-P energy: -46.777 tors. eta vs tors. theta energy: -58.727 Dist. restrs. and SS energy: 3.119 (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: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -878.854981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.854981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.884823 (E_RNA) where: Base-Base interactions energy: -587.164 where: short stacking energy: -248.300 Base-Backbone interact. energy: 0.403 local terms energy: -296.123932 where: bonds (distance) C4'-P energy: -73.781 bonds (distance) P-C4' energy: -63.865 flat angles C4'-P-C4' energy: -66.343 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -61.992 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1404.696549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.696549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.983016 (E_RNA) where: Base-Base interactions energy: -934.117 where: short stacking energy: -414.019 Base-Backbone interact. energy: -2.317 local terms energy: -470.548520 where: bonds (distance) C4'-P energy: -84.881 bonds (distance) P-C4' energy: -93.018 flat angles C4'-P-C4' energy: -99.593 flat angles P-C4'-P energy: -65.636 tors. eta vs tors. theta energy: -127.420 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1385.470716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.470716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.974521 (E_RNA) where: Base-Base interactions energy: -940.670 where: short stacking energy: -411.414 Base-Backbone interact. energy: -2.388 local terms energy: -448.916288 where: bonds (distance) C4'-P energy: -89.985 bonds (distance) P-C4' energy: -76.750 flat angles C4'-P-C4' energy: -82.861 flat angles P-C4'-P energy: -74.045 tors. eta vs tors. theta energy: -125.276 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1272.242291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.242291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.006314 (E_RNA) where: Base-Base interactions energy: -857.462 where: short stacking energy: -379.930 Base-Backbone interact. energy: -3.571 local terms energy: -413.972824 where: bonds (distance) C4'-P energy: -88.421 bonds (distance) P-C4' energy: -69.807 flat angles C4'-P-C4' energy: -97.284 flat angles P-C4'-P energy: -51.945 tors. eta vs tors. theta energy: -106.515 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1148.848621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.848621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.184777 (E_RNA) where: Base-Base interactions energy: -752.542 where: short stacking energy: -346.437 Base-Backbone interact. energy: -1.440 local terms energy: -396.202063 where: bonds (distance) C4'-P energy: -80.955 bonds (distance) P-C4' energy: -83.099 flat angles C4'-P-C4' energy: -88.844 flat angles P-C4'-P energy: -50.011 tors. eta vs tors. theta energy: -93.293 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: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1120.440989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.440989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.878540 (E_RNA) where: Base-Base interactions energy: -720.901 where: short stacking energy: -322.978 Base-Backbone interact. energy: -1.346 local terms energy: -400.631799 where: bonds (distance) C4'-P energy: -77.557 bonds (distance) P-C4' energy: -88.273 flat angles C4'-P-C4' energy: -89.853 flat angles P-C4'-P energy: -44.547 tors. eta vs tors. theta energy: -100.403 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: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1049.215336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.215336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.141465 (E_RNA) where: Base-Base interactions energy: -709.963 where: short stacking energy: -303.302 Base-Backbone interact. energy: 0.773 local terms energy: -340.951135 where: bonds (distance) C4'-P energy: -62.879 bonds (distance) P-C4' energy: -70.825 flat angles C4'-P-C4' energy: -80.022 flat angles P-C4'-P energy: -50.398 tors. eta vs tors. theta energy: -76.827 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1017.277277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.277277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.401057 (E_RNA) where: Base-Base interactions energy: -668.927 where: short stacking energy: -275.188 Base-Backbone interact. energy: -1.764 local terms energy: -351.710180 where: bonds (distance) C4'-P energy: -79.487 bonds (distance) P-C4' energy: -76.238 flat angles C4'-P-C4' energy: -78.941 flat angles P-C4'-P energy: -51.227 tors. eta vs tors. theta energy: -65.816 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: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -978.818730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.818730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.936353 (E_RNA) where: Base-Base interactions energy: -629.176 where: short stacking energy: -267.043 Base-Backbone interact. energy: -2.956 local terms energy: -348.803890 where: bonds (distance) C4'-P energy: -75.646 bonds (distance) P-C4' energy: -80.295 flat angles C4'-P-C4' energy: -82.172 flat angles P-C4'-P energy: -46.057 tors. eta vs tors. theta energy: -64.634 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: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -971.292248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.292248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.311795 (E_RNA) where: Base-Base interactions energy: -609.874 where: short stacking energy: -283.589 Base-Backbone interact. energy: -1.825 local terms energy: -362.611985 where: bonds (distance) C4'-P energy: -76.991 bonds (distance) P-C4' energy: -79.827 flat angles C4'-P-C4' energy: -81.131 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -82.435 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -859.130180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.130180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.119668 (E_RNA) where: Base-Base interactions energy: -539.337 where: short stacking energy: -222.632 Base-Backbone interact. energy: -2.728 local terms energy: -322.054858 where: bonds (distance) C4'-P energy: -66.777 bonds (distance) P-C4' energy: -75.194 flat angles C4'-P-C4' energy: -72.188 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -70.081 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1431.957660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.957660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.174663 (E_RNA) where: Base-Base interactions energy: -968.964 where: short stacking energy: -412.856 Base-Backbone interact. energy: -1.456 local terms energy: -464.755247 where: bonds (distance) C4'-P energy: -86.434 bonds (distance) P-C4' energy: -94.532 flat angles C4'-P-C4' energy: -95.239 flat angles P-C4'-P energy: -68.626 tors. eta vs tors. theta energy: -119.924 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1360.846407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.846407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.440747 (E_RNA) where: Base-Base interactions energy: -916.169 where: short stacking energy: -396.889 Base-Backbone interact. energy: 0.554 local terms energy: -452.826058 where: bonds (distance) C4'-P energy: -99.370 bonds (distance) P-C4' energy: -83.404 flat angles C4'-P-C4' energy: -92.116 flat angles P-C4'-P energy: -59.418 tors. eta vs tors. theta energy: -118.518 Dist. restrs. and SS energy: 7.594 (S_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: 41 Temperature: 1.000000 Total energy: -1277.110486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.110486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.547542 (E_RNA) where: Base-Base interactions energy: -845.424 where: short stacking energy: -373.037 Base-Backbone interact. energy: -0.875 local terms energy: -434.248416 where: bonds (distance) C4'-P energy: -86.010 bonds (distance) P-C4' energy: -91.127 flat angles C4'-P-C4' energy: -88.137 flat angles P-C4'-P energy: -56.409 tors. eta vs tors. theta energy: -112.566 Dist. restrs. and SS energy: 3.437 (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: 41 Temperature: 1.050000 Total energy: -1141.602915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.602915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.251627 (E_RNA) where: Base-Base interactions energy: -734.504 where: short stacking energy: -331.410 Base-Backbone interact. energy: -0.724 local terms energy: -407.023537 where: bonds (distance) C4'-P energy: -78.632 bonds (distance) P-C4' energy: -76.196 flat angles C4'-P-C4' energy: -96.059 flat angles P-C4'-P energy: -49.730 tors. eta vs tors. theta energy: -106.407 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: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1089.295856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.295856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.269758 (E_RNA) where: Base-Base interactions energy: -689.073 where: short stacking energy: -319.817 Base-Backbone interact. energy: -0.589 local terms energy: -401.607872 where: bonds (distance) C4'-P energy: -73.410 bonds (distance) P-C4' energy: -83.050 flat angles C4'-P-C4' energy: -92.588 flat angles P-C4'-P energy: -56.360 tors. eta vs tors. theta energy: -96.200 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1041.722741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.722741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.433396 (E_RNA) where: Base-Base interactions energy: -668.986 where: short stacking energy: -304.508 Base-Backbone interact. energy: -0.644 local terms energy: -373.803571 where: bonds (distance) C4'-P energy: -70.595 bonds (distance) P-C4' energy: -89.605 flat angles C4'-P-C4' energy: -87.843 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -85.444 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: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1028.037049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.037049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.988301 (E_RNA) where: Base-Base interactions energy: -660.429 where: short stacking energy: -293.002 Base-Backbone interact. energy: -0.060 local terms energy: -370.499316 where: bonds (distance) C4'-P energy: -74.208 bonds (distance) P-C4' energy: -71.263 flat angles C4'-P-C4' energy: -78.686 flat angles P-C4'-P energy: -64.277 tors. eta vs tors. theta energy: -82.066 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -968.512804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.512804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.604139 (E_RNA) where: Base-Base interactions energy: -626.973 where: short stacking energy: -281.699 Base-Backbone interact. energy: -1.991 local terms energy: -343.640253 where: bonds (distance) C4'-P energy: -75.116 bonds (distance) P-C4' energy: -71.889 flat angles C4'-P-C4' energy: -77.675 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -77.243 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -947.708920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.708920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.073170 (E_RNA) where: Base-Base interactions energy: -622.204 where: short stacking energy: -270.678 Base-Backbone interact. energy: -0.465 local terms energy: -331.404593 where: bonds (distance) C4'-P energy: -71.196 bonds (distance) P-C4' energy: -75.019 flat angles C4'-P-C4' energy: -81.888 flat angles P-C4'-P energy: -43.539 tors. eta vs tors. theta energy: -59.763 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -888.741796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.741796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.937599 (E_RNA) where: Base-Base interactions energy: -583.897 where: short stacking energy: -244.434 Base-Backbone interact. energy: 0.350 local terms energy: -307.391291 where: bonds (distance) C4'-P energy: -71.314 bonds (distance) P-C4' energy: -78.044 flat angles C4'-P-C4' energy: -65.128 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -53.937 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1465.084807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.084807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.439297 (E_RNA) where: Base-Base interactions energy: -1010.892 where: short stacking energy: -441.989 Base-Backbone interact. energy: -1.090 local terms energy: -456.456728 where: bonds (distance) C4'-P energy: -89.880 bonds (distance) P-C4' energy: -81.155 flat angles C4'-P-C4' energy: -95.330 flat angles P-C4'-P energy: -59.789 tors. eta vs tors. theta energy: -130.303 Dist. restrs. and SS energy: 3.354 (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: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1360.462018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.462018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.575251 (E_RNA) where: Base-Base interactions energy: -931.122 where: short stacking energy: -402.714 Base-Backbone interact. energy: -1.423 local terms energy: -433.030217 where: bonds (distance) C4'-P energy: -64.365 bonds (distance) P-C4' energy: -86.918 flat angles C4'-P-C4' energy: -95.060 flat angles P-C4'-P energy: -62.012 tors. eta vs tors. theta energy: -124.675 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1257.304833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.304833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.262160 (E_RNA) where: Base-Base interactions energy: -833.449 where: short stacking energy: -368.287 Base-Backbone interact. energy: -2.144 local terms energy: -424.669905 where: bonds (distance) C4'-P energy: -73.312 bonds (distance) P-C4' energy: -92.755 flat angles C4'-P-C4' energy: -83.830 flat angles P-C4'-P energy: -58.066 tors. eta vs tors. theta energy: -116.708 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1165.541877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.541877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.777584 (E_RNA) where: Base-Base interactions energy: -754.165 where: short stacking energy: -359.911 Base-Backbone interact. energy: 0.475 local terms energy: -413.087870 where: bonds (distance) C4'-P energy: -78.025 bonds (distance) P-C4' energy: -75.146 flat angles C4'-P-C4' energy: -93.762 flat angles P-C4'-P energy: -58.206 tors. eta vs tors. theta energy: -107.949 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: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1071.478415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.478415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.670530 (E_RNA) where: Base-Base interactions energy: -685.495 where: short stacking energy: -303.235 Base-Backbone interact. energy: -0.970 local terms energy: -388.205007 where: bonds (distance) C4'-P energy: -72.515 bonds (distance) P-C4' energy: -80.397 flat angles C4'-P-C4' energy: -86.821 flat angles P-C4'-P energy: -61.265 tors. eta vs tors. theta energy: -87.207 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1093.520965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.520965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.960311 (E_RNA) where: Base-Base interactions energy: -715.190 where: short stacking energy: -324.241 Base-Backbone interact. energy: -1.112 local terms energy: -378.658266 where: bonds (distance) C4'-P energy: -82.527 bonds (distance) P-C4' energy: -79.251 flat angles C4'-P-C4' energy: -76.946 flat angles P-C4'-P energy: -45.122 tors. eta vs tors. theta energy: -94.812 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1002.082752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.082752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.483038 (E_RNA) where: Base-Base interactions energy: -656.623 where: short stacking energy: -287.845 Base-Backbone interact. energy: -0.270 local terms energy: -349.590686 where: bonds (distance) C4'-P energy: -73.542 bonds (distance) P-C4' energy: -63.979 flat angles C4'-P-C4' energy: -84.096 flat angles P-C4'-P energy: -51.417 tors. eta vs tors. theta energy: -76.555 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -948.075345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.075345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.033304 (E_RNA) where: Base-Base interactions energy: -625.236 where: short stacking energy: -264.727 Base-Backbone interact. energy: -0.570 local terms energy: -325.226654 where: bonds (distance) C4'-P energy: -68.099 bonds (distance) P-C4' energy: -70.624 flat angles C4'-P-C4' energy: -73.486 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -66.596 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -943.320660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.320660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.142981 (E_RNA) where: Base-Base interactions energy: -637.895 where: short stacking energy: -253.080 Base-Backbone interact. energy: -1.751 local terms energy: -306.496426 where: bonds (distance) C4'-P energy: -72.122 bonds (distance) P-C4' energy: -74.370 flat angles C4'-P-C4' energy: -58.922 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -59.291 Dist. restrs. and SS energy: 2.822 (S_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: 42 Temperature: 1.350000 Total energy: -888.289464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.289464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.210327 (E_RNA) where: Base-Base interactions energy: -573.393 where: short stacking energy: -229.017 Base-Backbone interact. energy: 1.790 local terms energy: -317.607678 where: bonds (distance) C4'-P energy: -75.891 bonds (distance) P-C4' energy: -70.928 flat angles C4'-P-C4' energy: -76.702 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -51.978 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: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1437.125123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.125123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.133679 (E_RNA) where: Base-Base interactions energy: -966.144 where: short stacking energy: -402.081 Base-Backbone interact. energy: -1.427 local terms energy: -472.562824 where: bonds (distance) C4'-P energy: -89.060 bonds (distance) P-C4' energy: -88.961 flat angles C4'-P-C4' energy: -97.676 flat angles P-C4'-P energy: -68.158 tors. eta vs tors. theta energy: -128.708 Dist. restrs. and SS energy: 3.009 (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: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1351.997164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.997164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.023177 (E_RNA) where: Base-Base interactions energy: -920.130 where: short stacking energy: -395.054 Base-Backbone interact. energy: -1.756 local terms energy: -434.136919 where: bonds (distance) C4'-P energy: -81.716 bonds (distance) P-C4' energy: -85.200 flat angles C4'-P-C4' energy: -85.557 flat angles P-C4'-P energy: -60.614 tors. eta vs tors. theta energy: -121.051 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1261.173786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.173786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.021197 (E_RNA) where: Base-Base interactions energy: -839.983 where: short stacking energy: -369.872 Base-Backbone interact. energy: -2.111 local terms energy: -421.927382 where: bonds (distance) C4'-P energy: -82.900 bonds (distance) P-C4' energy: -81.661 flat angles C4'-P-C4' energy: -90.632 flat angles P-C4'-P energy: -55.916 tors. eta vs tors. theta energy: -110.819 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1178.799824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.799824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.597154 (E_RNA) where: Base-Base interactions energy: -767.846 where: short stacking energy: -341.734 Base-Backbone interact. energy: -2.530 local terms energy: -409.221751 where: bonds (distance) C4'-P energy: -86.011 bonds (distance) P-C4' energy: -87.744 flat angles C4'-P-C4' energy: -86.175 flat angles P-C4'-P energy: -47.666 tors. eta vs tors. theta energy: -101.625 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: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1089.914266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.914266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.982299 (E_RNA) where: Base-Base interactions energy: -722.166 where: short stacking energy: -323.310 Base-Backbone interact. energy: -2.213 local terms energy: -369.603502 where: bonds (distance) C4'-P energy: -80.118 bonds (distance) P-C4' energy: -72.358 flat angles C4'-P-C4' energy: -84.822 flat angles P-C4'-P energy: -44.833 tors. eta vs tors. theta energy: -87.473 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1083.228900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.228900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.419243 (E_RNA) where: Base-Base interactions energy: -728.925 where: short stacking energy: -326.453 Base-Backbone interact. energy: 0.447 local terms energy: -356.941643 where: bonds (distance) C4'-P energy: -78.239 bonds (distance) P-C4' energy: -72.726 flat angles C4'-P-C4' energy: -65.639 flat angles P-C4'-P energy: -44.957 tors. eta vs tors. theta energy: -95.380 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: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1019.730638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.730638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.325590 (E_RNA) where: Base-Base interactions energy: -653.041 where: short stacking energy: -308.925 Base-Backbone interact. energy: 0.298 local terms energy: -370.582465 where: bonds (distance) C4'-P energy: -83.129 bonds (distance) P-C4' energy: -77.693 flat angles C4'-P-C4' energy: -87.166 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -85.220 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -982.456226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.456226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.653184 (E_RNA) where: Base-Base interactions energy: -646.725 where: short stacking energy: -271.646 Base-Backbone interact. energy: -1.908 local terms energy: -337.020476 where: bonds (distance) C4'-P energy: -70.037 bonds (distance) P-C4' energy: -80.585 flat angles C4'-P-C4' energy: -73.567 flat angles P-C4'-P energy: -48.492 tors. eta vs tors. theta energy: -64.340 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -950.581038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.581038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.235586 (E_RNA) where: Base-Base interactions energy: -630.881 where: short stacking energy: -278.752 Base-Backbone interact. energy: -0.071 local terms energy: -321.283763 where: bonds (distance) C4'-P energy: -75.692 bonds (distance) P-C4' energy: -57.752 flat angles C4'-P-C4' energy: -69.376 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -73.049 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: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -866.577976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.577976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.484788 (E_RNA) where: Base-Base interactions energy: -547.203 where: short stacking energy: -230.210 Base-Backbone interact. energy: -2.037 local terms energy: -319.244498 where: bonds (distance) C4'-P energy: -70.546 bonds (distance) P-C4' energy: -72.124 flat angles C4'-P-C4' energy: -66.189 flat angles P-C4'-P energy: -49.278 tors. eta vs tors. theta energy: -61.106 Dist. restrs. and SS energy: 1.907 (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: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1422.529124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.529124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.129067 (E_RNA) where: Base-Base interactions energy: -963.457 where: short stacking energy: -407.115 Base-Backbone interact. energy: 1.611 local terms energy: -462.282745 where: bonds (distance) C4'-P energy: -98.947 bonds (distance) P-C4' energy: -81.511 flat angles C4'-P-C4' energy: -93.156 flat angles P-C4'-P energy: -66.035 tors. eta vs tors. theta energy: -122.634 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1382.091746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.091746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.074169 (E_RNA) where: Base-Base interactions energy: -946.202 where: short stacking energy: -398.297 Base-Backbone interact. energy: 0.441 local terms energy: -445.313914 where: bonds (distance) C4'-P energy: -80.853 bonds (distance) P-C4' energy: -89.867 flat angles C4'-P-C4' energy: -93.400 flat angles P-C4'-P energy: -61.840 tors. eta vs tors. theta energy: -119.354 Dist. restrs. and SS energy: 8.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1256.417647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.417647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.881219 (E_RNA) where: Base-Base interactions energy: -841.783 where: short stacking energy: -374.911 Base-Backbone interact. energy: 0.177 local terms energy: -417.274847 where: bonds (distance) C4'-P energy: -87.910 bonds (distance) P-C4' energy: -84.633 flat angles C4'-P-C4' energy: -86.759 flat angles P-C4'-P energy: -57.188 tors. eta vs tors. theta energy: -100.786 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1195.722906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.722906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.939687 (E_RNA) where: Base-Base interactions energy: -788.737 where: short stacking energy: -354.129 Base-Backbone interact. energy: -1.591 local terms energy: -406.612070 where: bonds (distance) C4'-P energy: -81.190 bonds (distance) P-C4' energy: -84.379 flat angles C4'-P-C4' energy: -89.121 flat angles P-C4'-P energy: -48.971 tors. eta vs tors. theta energy: -102.950 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: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1144.013632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.013632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.326805 (E_RNA) where: Base-Base interactions energy: -749.263 where: short stacking energy: -327.329 Base-Backbone interact. energy: -0.826 local terms energy: -398.237965 where: bonds (distance) C4'-P energy: -87.758 bonds (distance) P-C4' energy: -88.749 flat angles C4'-P-C4' energy: -77.891 flat angles P-C4'-P energy: -52.791 tors. eta vs tors. theta energy: -91.049 Dist. restrs. and SS energy: 4.313 (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: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1042.069201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.069201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.932192 (E_RNA) where: Base-Base interactions energy: -680.063 where: short stacking energy: -308.770 Base-Backbone interact. energy: -2.525 local terms energy: -363.344334 where: bonds (distance) C4'-P energy: -84.155 bonds (distance) P-C4' energy: -72.166 flat angles C4'-P-C4' energy: -68.199 flat angles P-C4'-P energy: -46.621 tors. eta vs tors. theta energy: -92.203 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: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1017.247385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.247385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.259490 (E_RNA) where: Base-Base interactions energy: -673.983 where: short stacking energy: -304.738 Base-Backbone interact. energy: 2.409 local terms energy: -349.685246 where: bonds (distance) C4'-P energy: -68.843 bonds (distance) P-C4' energy: -70.173 flat angles C4'-P-C4' energy: -79.012 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -87.987 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1027.402261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.402261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.634491 (E_RNA) where: Base-Base interactions energy: -657.543 where: short stacking energy: -296.665 Base-Backbone interact. energy: -0.471 local terms energy: -372.620776 where: bonds (distance) C4'-P energy: -81.592 bonds (distance) P-C4' energy: -71.025 flat angles C4'-P-C4' energy: -80.056 flat angles P-C4'-P energy: -57.157 tors. eta vs tors. theta energy: -82.792 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -897.950181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.950181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.174154 (E_RNA) where: Base-Base interactions energy: -583.364 where: short stacking energy: -245.429 Base-Backbone interact. energy: 2.152 local terms energy: -319.962159 where: bonds (distance) C4'-P energy: -70.788 bonds (distance) P-C4' energy: -69.975 flat angles C4'-P-C4' energy: -82.366 flat angles P-C4'-P energy: -45.746 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -903.021678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.021678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.220313 (E_RNA) where: Base-Base interactions energy: -561.152 where: short stacking energy: -253.594 Base-Backbone interact. energy: -3.208 local terms energy: -346.860793 where: bonds (distance) C4'-P energy: -77.257 bonds (distance) P-C4' energy: -63.900 flat angles C4'-P-C4' energy: -73.269 flat angles P-C4'-P energy: -55.317 tors. eta vs tors. theta energy: -77.117 Dist. restrs. and SS energy: 8.199 (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: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1425.087305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.087305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.235280 (E_RNA) where: Base-Base interactions energy: -967.492 where: short stacking energy: -397.523 Base-Backbone interact. energy: -2.350 local terms energy: -458.393320 where: bonds (distance) C4'-P energy: -93.268 bonds (distance) P-C4' energy: -79.246 flat angles C4'-P-C4' energy: -102.128 flat angles P-C4'-P energy: -68.608 tors. eta vs tors. theta energy: -115.143 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: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1361.001346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.001346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.265388 (E_RNA) where: Base-Base interactions energy: -922.291 where: short stacking energy: -385.542 Base-Backbone interact. energy: -0.440 local terms energy: -446.534556 where: bonds (distance) C4'-P energy: -88.976 bonds (distance) P-C4' energy: -95.577 flat angles C4'-P-C4' energy: -99.690 flat angles P-C4'-P energy: -50.056 tors. eta vs tors. theta energy: -112.235 Dist. restrs. and SS energy: 8.264 (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: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1272.519864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.519864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.049087 (E_RNA) where: Base-Base interactions energy: -866.427 where: short stacking energy: -365.488 Base-Backbone interact. energy: -2.058 local terms energy: -406.564370 where: bonds (distance) C4'-P energy: -81.049 bonds (distance) P-C4' energy: -83.918 flat angles C4'-P-C4' energy: -85.668 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -109.429 Dist. restrs. and SS energy: 2.529 (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: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1185.761386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.761386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.776287 (E_RNA) where: Base-Base interactions energy: -787.289 where: short stacking energy: -355.447 Base-Backbone interact. energy: -3.856 local terms energy: -395.631146 where: bonds (distance) C4'-P energy: -70.745 bonds (distance) P-C4' energy: -78.544 flat angles C4'-P-C4' energy: -100.544 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -100.569 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: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1129.695073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.695073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.554785 (E_RNA) where: Base-Base interactions energy: -765.734 where: short stacking energy: -323.788 Base-Backbone interact. energy: -0.822 local terms energy: -365.998112 where: bonds (distance) C4'-P energy: -78.850 bonds (distance) P-C4' energy: -73.996 flat angles C4'-P-C4' energy: -78.552 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -88.404 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1038.953874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.953874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.303743 (E_RNA) where: Base-Base interactions energy: -675.764 where: short stacking energy: -311.995 Base-Backbone interact. energy: -2.177 local terms energy: -366.362821 where: bonds (distance) C4'-P energy: -65.999 bonds (distance) P-C4' energy: -68.347 flat angles C4'-P-C4' energy: -87.824 flat angles P-C4'-P energy: -57.401 tors. eta vs tors. theta energy: -86.792 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -994.084912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.084912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.361381 (E_RNA) where: Base-Base interactions energy: -641.647 where: short stacking energy: -294.221 Base-Backbone interact. energy: -1.987 local terms energy: -355.727259 where: bonds (distance) C4'-P energy: -58.895 bonds (distance) P-C4' energy: -76.723 flat angles C4'-P-C4' energy: -90.338 flat angles P-C4'-P energy: -47.082 tors. eta vs tors. theta energy: -82.689 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: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1003.555439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.555439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.747889 (E_RNA) where: Base-Base interactions energy: -693.366 where: short stacking energy: -293.687 Base-Backbone interact. energy: -1.224 local terms energy: -310.157976 where: bonds (distance) C4'-P energy: -68.551 bonds (distance) P-C4' energy: -60.334 flat angles C4'-P-C4' energy: -77.251 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -63.574 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -881.678351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.678351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.653058 (E_RNA) where: Base-Base interactions energy: -587.303 where: short stacking energy: -263.477 Base-Backbone interact. energy: -1.090 local terms energy: -294.260769 where: bonds (distance) C4'-P energy: -69.247 bonds (distance) P-C4' energy: -65.490 flat angles C4'-P-C4' energy: -63.223 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -919.916207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.916207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.395759 (E_RNA) where: Base-Base interactions energy: -578.152 where: short stacking energy: -263.996 Base-Backbone interact. energy: -0.162 local terms energy: -343.081522 where: bonds (distance) C4'-P energy: -67.062 bonds (distance) P-C4' energy: -69.884 flat angles C4'-P-C4' energy: -80.659 flat angles P-C4'-P energy: -44.942 tors. eta vs tors. theta energy: -80.535 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: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1421.849256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.849256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.101435 (E_RNA) where: Base-Base interactions energy: -967.705 where: short stacking energy: -415.954 Base-Backbone interact. energy: -2.662 local terms energy: -453.735060 where: bonds (distance) C4'-P energy: -85.129 bonds (distance) P-C4' energy: -92.072 flat angles C4'-P-C4' energy: -92.063 flat angles P-C4'-P energy: -66.821 tors. eta vs tors. theta energy: -117.651 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1372.967573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.967573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.237800 (E_RNA) where: Base-Base interactions energy: -926.886 where: short stacking energy: -389.208 Base-Backbone interact. energy: -1.484 local terms energy: -454.868027 where: bonds (distance) C4'-P energy: -87.879 bonds (distance) P-C4' energy: -82.753 flat angles C4'-P-C4' energy: -100.998 flat angles P-C4'-P energy: -63.329 tors. eta vs tors. theta energy: -119.909 Dist. restrs. and SS energy: 10.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1211.591787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.591787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.134412 (E_RNA) where: Base-Base interactions energy: -808.332 where: short stacking energy: -368.617 Base-Backbone interact. energy: -0.007 local terms energy: -403.795469 where: bonds (distance) C4'-P energy: -64.763 bonds (distance) P-C4' energy: -82.416 flat angles C4'-P-C4' energy: -94.167 flat angles P-C4'-P energy: -58.170 tors. eta vs tors. theta energy: -104.279 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1223.555753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.555753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.618788 (E_RNA) where: Base-Base interactions energy: -805.587 where: short stacking energy: -345.434 Base-Backbone interact. energy: 0.290 local terms energy: -420.321199 where: bonds (distance) C4'-P energy: -76.230 bonds (distance) P-C4' energy: -91.800 flat angles C4'-P-C4' energy: -90.684 flat angles P-C4'-P energy: -59.675 tors. eta vs tors. theta energy: -101.932 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1152.776820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.776820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.826019 (E_RNA) where: Base-Base interactions energy: -791.511 where: short stacking energy: -340.114 Base-Backbone interact. energy: 2.930 local terms energy: -367.244783 where: bonds (distance) C4'-P energy: -58.092 bonds (distance) P-C4' energy: -80.015 flat angles C4'-P-C4' energy: -81.390 flat angles P-C4'-P energy: -54.510 tors. eta vs tors. theta energy: -93.239 Dist. restrs. and SS energy: 3.049 (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: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1052.684749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.684749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.718855 (E_RNA) where: Base-Base interactions energy: -686.463 where: short stacking energy: -328.674 Base-Backbone interact. energy: 0.047 local terms energy: -368.302688 where: bonds (distance) C4'-P energy: -57.706 bonds (distance) P-C4' energy: -75.269 flat angles C4'-P-C4' energy: -90.970 flat angles P-C4'-P energy: -50.682 tors. eta vs tors. theta energy: -93.676 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1000.327755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.327755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.415013 (E_RNA) where: Base-Base interactions energy: -648.522 where: short stacking energy: -290.835 Base-Backbone interact. energy: -1.627 local terms energy: -353.266109 where: bonds (distance) C4'-P energy: -71.567 bonds (distance) P-C4' energy: -75.102 flat angles C4'-P-C4' energy: -77.438 flat angles P-C4'-P energy: -45.971 tors. eta vs tors. theta energy: -83.188 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -973.853787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.853787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.083151 (E_RNA) where: Base-Base interactions energy: -631.289 where: short stacking energy: -292.073 Base-Backbone interact. energy: -0.282 local terms energy: -346.512592 where: bonds (distance) C4'-P energy: -76.623 bonds (distance) P-C4' energy: -71.762 flat angles C4'-P-C4' energy: -81.569 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -75.000 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -927.941020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.941020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.244661 (E_RNA) where: Base-Base interactions energy: -602.635 where: short stacking energy: -260.612 Base-Backbone interact. energy: -0.312 local terms energy: -327.297199 where: bonds (distance) C4'-P energy: -62.918 bonds (distance) P-C4' energy: -72.917 flat angles C4'-P-C4' energy: -77.636 flat angles P-C4'-P energy: -50.652 tors. eta vs tors. theta energy: -63.174 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: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -859.197648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.197648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.379969 (E_RNA) where: Base-Base interactions energy: -544.478 where: short stacking energy: -229.554 Base-Backbone interact. energy: -1.576 local terms energy: -317.325733 where: bonds (distance) C4'-P energy: -80.164 bonds (distance) P-C4' energy: -80.826 flat angles C4'-P-C4' energy: -68.517 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1409.217826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.217826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.662863 (E_RNA) where: Base-Base interactions energy: -949.349 where: short stacking energy: -409.152 Base-Backbone interact. energy: -0.243 local terms energy: -464.071573 where: bonds (distance) C4'-P energy: -94.046 bonds (distance) P-C4' energy: -91.099 flat angles C4'-P-C4' energy: -91.003 flat angles P-C4'-P energy: -65.527 tors. eta vs tors. theta energy: -122.396 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: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1378.408487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.408487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.167987 (E_RNA) where: Base-Base interactions energy: -938.571 where: short stacking energy: -409.675 Base-Backbone interact. energy: -2.372 local terms energy: -451.225548 where: bonds (distance) C4'-P energy: -86.315 bonds (distance) P-C4' energy: -95.533 flat angles C4'-P-C4' energy: -99.631 flat angles P-C4'-P energy: -52.027 tors. eta vs tors. theta energy: -117.720 Dist. restrs. and SS energy: 13.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1255.195581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.195581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.706269 (E_RNA) where: Base-Base interactions energy: -838.080 where: short stacking energy: -364.952 Base-Backbone interact. energy: -0.640 local terms energy: -416.986876 where: bonds (distance) C4'-P energy: -71.594 bonds (distance) P-C4' energy: -81.769 flat angles C4'-P-C4' energy: -99.817 flat angles P-C4'-P energy: -57.798 tors. eta vs tors. theta energy: -106.009 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: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1220.081031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.081031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.506471 (E_RNA) where: Base-Base interactions energy: -833.363 where: short stacking energy: -362.253 Base-Backbone interact. energy: 3.762 local terms energy: -392.906179 where: bonds (distance) C4'-P energy: -73.953 bonds (distance) P-C4' energy: -66.276 flat angles C4'-P-C4' energy: -87.989 flat angles P-C4'-P energy: -62.242 tors. eta vs tors. theta energy: -102.446 Dist. restrs. and SS energy: 2.425 (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: 47 Temperature: 1.100000 Total energy: -1129.062789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.062789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.417812 (E_RNA) where: Base-Base interactions energy: -721.751 where: short stacking energy: -344.481 Base-Backbone interact. energy: -0.889 local terms energy: -407.776929 where: bonds (distance) C4'-P energy: -73.084 bonds (distance) P-C4' energy: -75.737 flat angles C4'-P-C4' energy: -92.097 flat angles P-C4'-P energy: -59.827 tors. eta vs tors. theta energy: -107.033 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1049.924507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.924507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.778994 (E_RNA) where: Base-Base interactions energy: -665.885 where: short stacking energy: -323.089 Base-Backbone interact. energy: -1.172 local terms energy: -388.721591 where: bonds (distance) C4'-P energy: -66.871 bonds (distance) P-C4' energy: -87.432 flat angles C4'-P-C4' energy: -91.717 flat angles P-C4'-P energy: -52.535 tors. eta vs tors. theta energy: -90.166 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -989.371775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.371775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.755906 (E_RNA) where: Base-Base interactions energy: -643.637 where: short stacking energy: -291.888 Base-Backbone interact. energy: -1.292 local terms energy: -348.826964 where: bonds (distance) C4'-P energy: -64.268 bonds (distance) P-C4' energy: -73.995 flat angles C4'-P-C4' energy: -81.200 flat angles P-C4'-P energy: -58.099 tors. eta vs tors. theta energy: -71.264 Dist. restrs. and SS energy: 4.384 (S_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: 47 Temperature: 1.250000 Total energy: -982.404866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.404866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.308524 (E_RNA) where: Base-Base interactions energy: -634.724 where: short stacking energy: -304.493 Base-Backbone interact. energy: 0.915 local terms energy: -357.499229 where: bonds (distance) C4'-P energy: -71.664 bonds (distance) P-C4' energy: -81.354 flat angles C4'-P-C4' energy: -73.493 flat angles P-C4'-P energy: -53.611 tors. eta vs tors. theta energy: -77.376 Dist. restrs. and SS energy: 8.904 (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: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -905.841234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.841234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.358323 (E_RNA) where: Base-Base interactions energy: -585.826 where: short stacking energy: -250.118 Base-Backbone interact. energy: 1.528 local terms energy: -327.059932 where: bonds (distance) C4'-P energy: -59.206 bonds (distance) P-C4' energy: -73.320 flat angles C4'-P-C4' energy: -77.710 flat angles P-C4'-P energy: -55.208 tors. eta vs tors. theta energy: -61.615 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -846.088983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.088983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.226444 (E_RNA) where: Base-Base interactions energy: -549.661 where: short stacking energy: -232.705 Base-Backbone interact. energy: 1.129 local terms energy: -300.693633 where: bonds (distance) C4'-P energy: -64.072 bonds (distance) P-C4' energy: -70.768 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -51.287 tors. eta vs tors. theta energy: -59.636 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1373.548428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.548428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.836665 (E_RNA) where: Base-Base interactions energy: -962.678 where: short stacking energy: -389.988 Base-Backbone interact. energy: -0.253 local terms energy: -421.906308 where: bonds (distance) C4'-P energy: -76.280 bonds (distance) P-C4' energy: -75.275 flat angles C4'-P-C4' energy: -94.792 flat angles P-C4'-P energy: -62.196 tors. eta vs tors. theta energy: -113.363 Dist. restrs. and SS energy: 11.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1385.154197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.154197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.619325 (E_RNA) where: Base-Base interactions energy: -951.931 where: short stacking energy: -412.717 Base-Backbone interact. energy: -1.799 local terms energy: -436.888911 where: bonds (distance) C4'-P energy: -82.581 bonds (distance) P-C4' energy: -87.636 flat angles C4'-P-C4' energy: -84.073 flat angles P-C4'-P energy: -56.449 tors. eta vs tors. theta energy: -126.151 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1277.917486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.917486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.448176 (E_RNA) where: Base-Base interactions energy: -847.167 where: short stacking energy: -365.113 Base-Backbone interact. energy: -0.920 local terms energy: -432.360357 where: bonds (distance) C4'-P energy: -81.632 bonds (distance) P-C4' energy: -78.735 flat angles C4'-P-C4' energy: -93.039 flat angles P-C4'-P energy: -65.711 tors. eta vs tors. theta energy: -113.243 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1216.559375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.559375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.778720 (E_RNA) where: Base-Base interactions energy: -836.060 where: short stacking energy: -360.285 Base-Backbone interact. energy: -3.401 local terms energy: -383.317623 where: bonds (distance) C4'-P energy: -75.188 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -92.479 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -103.727 Dist. restrs. and SS energy: 6.219 (S_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: -1083.500533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.500533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.399831 (E_RNA) where: Base-Base interactions energy: -690.875 where: short stacking energy: -340.026 Base-Backbone interact. energy: -1.970 local terms energy: -395.555418 where: bonds (distance) C4'-P energy: -83.316 bonds (distance) P-C4' energy: -80.241 flat angles C4'-P-C4' energy: -90.002 flat angles P-C4'-P energy: -53.534 tors. eta vs tors. theta energy: -88.462 Dist. restrs. and SS energy: 4.899 (S_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: 48 Temperature: 1.150000 Total energy: -1073.224462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.224462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.627508 (E_RNA) where: Base-Base interactions energy: -718.493 where: short stacking energy: -317.970 Base-Backbone interact. energy: 0.142 local terms energy: -356.276775 where: bonds (distance) C4'-P energy: -67.021 bonds (distance) P-C4' energy: -62.225 flat angles C4'-P-C4' energy: -78.626 flat angles P-C4'-P energy: -57.523 tors. eta vs tors. theta energy: -90.882 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: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -998.503560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.503560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.356236 (E_RNA) where: Base-Base interactions energy: -654.936 where: short stacking energy: -280.046 Base-Backbone interact. energy: -0.158 local terms energy: -346.262321 where: bonds (distance) C4'-P energy: -72.427 bonds (distance) P-C4' energy: -76.738 flat angles C4'-P-C4' energy: -72.891 flat angles P-C4'-P energy: -53.317 tors. eta vs tors. theta energy: -70.889 Dist. restrs. and SS energy: 2.853 (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: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -964.594491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.594491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.927009 (E_RNA) where: Base-Base interactions energy: -625.379 where: short stacking energy: -280.629 Base-Backbone interact. energy: -2.282 local terms energy: -342.266133 where: bonds (distance) C4'-P energy: -64.469 bonds (distance) P-C4' energy: -80.465 flat angles C4'-P-C4' energy: -75.441 flat angles P-C4'-P energy: -56.089 tors. eta vs tors. theta energy: -65.802 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -917.079517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.079517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.161358 (E_RNA) where: Base-Base interactions energy: -598.331 where: short stacking energy: -265.289 Base-Backbone interact. energy: -0.159 local terms energy: -322.671019 where: bonds (distance) C4'-P energy: -74.750 bonds (distance) P-C4' energy: -59.183 flat angles C4'-P-C4' energy: -76.706 flat angles P-C4'-P energy: -48.003 tors. eta vs tors. theta energy: -64.028 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -833.120045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.120045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.900864 (E_RNA) where: Base-Base interactions energy: -547.339 where: short stacking energy: -235.575 Base-Backbone interact. energy: 2.158 local terms energy: -293.719301 where: bonds (distance) C4'-P energy: -60.328 bonds (distance) P-C4' energy: -59.955 flat angles C4'-P-C4' energy: -78.888 flat angles P-C4'-P energy: -47.221 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1407.647669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.647669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.801023 (E_RNA) where: Base-Base interactions energy: -956.437 where: short stacking energy: -407.381 Base-Backbone interact. energy: -0.757 local terms energy: -460.606396 where: bonds (distance) C4'-P energy: -87.823 bonds (distance) P-C4' energy: -82.721 flat angles C4'-P-C4' energy: -101.712 flat angles P-C4'-P energy: -64.236 tors. eta vs tors. theta energy: -124.114 Dist. restrs. and SS energy: 10.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1384.553369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.553369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.001126 (E_RNA) where: Base-Base interactions energy: -952.834 where: short stacking energy: -407.917 Base-Backbone interact. energy: -4.588 local terms energy: -429.579342 where: bonds (distance) C4'-P energy: -83.065 bonds (distance) P-C4' energy: -75.663 flat angles C4'-P-C4' energy: -93.725 flat angles P-C4'-P energy: -55.952 tors. eta vs tors. theta energy: -121.174 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1297.801492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.801492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.557049 (E_RNA) where: Base-Base interactions energy: -859.251 where: short stacking energy: -381.649 Base-Backbone interact. energy: -3.568 local terms energy: -435.738472 where: bonds (distance) C4'-P energy: -76.689 bonds (distance) P-C4' energy: -82.543 flat angles C4'-P-C4' energy: -93.902 flat angles P-C4'-P energy: -67.092 tors. eta vs tors. theta energy: -115.512 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: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1242.541919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.541919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.537366 (E_RNA) where: Base-Base interactions energy: -827.638 where: short stacking energy: -349.391 Base-Backbone interact. energy: -0.622 local terms energy: -417.276598 where: bonds (distance) C4'-P energy: -85.210 bonds (distance) P-C4' energy: -85.105 flat angles C4'-P-C4' energy: -87.110 flat angles P-C4'-P energy: -51.270 tors. eta vs tors. theta energy: -108.582 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1137.508400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.508400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.430806 (E_RNA) where: Base-Base interactions energy: -729.282 where: short stacking energy: -335.314 Base-Backbone interact. energy: -0.613 local terms energy: -413.536212 where: bonds (distance) C4'-P energy: -85.964 bonds (distance) P-C4' energy: -90.584 flat angles C4'-P-C4' energy: -74.320 flat angles P-C4'-P energy: -53.372 tors. eta vs tors. theta energy: -109.295 Dist. restrs. and SS energy: 5.922 (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: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1070.140610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.140610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.598678 (E_RNA) where: Base-Base interactions energy: -690.658 where: short stacking energy: -294.761 Base-Backbone interact. energy: -0.897 local terms energy: -380.043214 where: bonds (distance) C4'-P energy: -89.872 bonds (distance) P-C4' energy: -77.012 flat angles C4'-P-C4' energy: -77.155 flat angles P-C4'-P energy: -58.361 tors. eta vs tors. theta energy: -77.642 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -992.971197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.971197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.112850 (E_RNA) where: Base-Base interactions energy: -661.929 where: short stacking energy: -294.091 Base-Backbone interact. energy: -0.481 local terms energy: -333.702898 where: bonds (distance) C4'-P energy: -60.733 bonds (distance) P-C4' energy: -76.039 flat angles C4'-P-C4' energy: -81.132 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -76.630 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -960.787054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.787054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.057380 (E_RNA) where: Base-Base interactions energy: -624.676 where: short stacking energy: -263.242 Base-Backbone interact. energy: 1.713 local terms energy: -340.094542 where: bonds (distance) C4'-P energy: -69.229 bonds (distance) P-C4' energy: -68.680 flat angles C4'-P-C4' energy: -84.951 flat angles P-C4'-P energy: -60.599 tors. eta vs tors. theta energy: -56.636 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: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -947.657321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.657321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.427040 (E_RNA) where: Base-Base interactions energy: -619.239 where: short stacking energy: -267.336 Base-Backbone interact. energy: 1.644 local terms energy: -332.831777 where: bonds (distance) C4'-P energy: -65.788 bonds (distance) P-C4' energy: -75.567 flat angles C4'-P-C4' energy: -77.574 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -77.037 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -790.510674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.510674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.932769 (E_RNA) where: Base-Base interactions energy: -515.282 where: short stacking energy: -216.553 Base-Backbone interact. energy: 0.505 local terms energy: -280.156212 where: bonds (distance) C4'-P energy: -75.338 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -75.952 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 4.422 (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: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1415.534244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.534244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.231359 (E_RNA) where: Base-Base interactions energy: -992.801 where: short stacking energy: -425.341 Base-Backbone interact. energy: -1.777 local terms energy: -423.653016 where: bonds (distance) C4'-P energy: -73.638 bonds (distance) P-C4' energy: -85.078 flat angles C4'-P-C4' energy: -88.794 flat angles P-C4'-P energy: -53.926 tors. eta vs tors. theta energy: -122.217 Dist. restrs. and SS energy: 2.697 (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: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1414.300794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.300794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.771437 (E_RNA) where: Base-Base interactions energy: -964.229 where: short stacking energy: -397.965 Base-Backbone interact. energy: 2.920 local terms energy: -462.462431 where: bonds (distance) C4'-P energy: -88.115 bonds (distance) P-C4' energy: -92.376 flat angles C4'-P-C4' energy: -97.820 flat angles P-C4'-P energy: -64.572 tors. eta vs tors. theta energy: -119.580 Dist. restrs. and SS energy: 9.471 (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: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1302.788759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.788759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.626570 (E_RNA) where: Base-Base interactions energy: -871.648 where: short stacking energy: -407.078 Base-Backbone interact. energy: -0.866 local terms energy: -431.113233 where: bonds (distance) C4'-P energy: -82.245 bonds (distance) P-C4' energy: -82.395 flat angles C4'-P-C4' energy: -93.708 flat angles P-C4'-P energy: -59.724 tors. eta vs tors. theta energy: -113.041 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1218.327602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.327602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.107256 (E_RNA) where: Base-Base interactions energy: -802.057 where: short stacking energy: -359.692 Base-Backbone interact. energy: -1.367 local terms energy: -417.682625 where: bonds (distance) C4'-P energy: -68.608 bonds (distance) P-C4' energy: -89.990 flat angles C4'-P-C4' energy: -98.712 flat angles P-C4'-P energy: -61.694 tors. eta vs tors. theta energy: -98.679 Dist. restrs. and SS energy: 2.780 (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: 50 Temperature: 1.100000 Total energy: -1121.011724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.011724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.241978 (E_RNA) where: Base-Base interactions energy: -739.380 where: short stacking energy: -347.512 Base-Backbone interact. energy: -1.169 local terms energy: -387.692766 where: bonds (distance) C4'-P energy: -83.505 bonds (distance) P-C4' energy: -75.603 flat angles C4'-P-C4' energy: -68.068 flat angles P-C4'-P energy: -54.746 tors. eta vs tors. theta energy: -105.770 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1017.132247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.132247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.389339 (E_RNA) where: Base-Base interactions energy: -670.209 where: short stacking energy: -299.911 Base-Backbone interact. energy: -1.081 local terms energy: -349.099690 where: bonds (distance) C4'-P energy: -68.375 bonds (distance) P-C4' energy: -76.036 flat angles C4'-P-C4' energy: -78.990 flat angles P-C4'-P energy: -52.142 tors. eta vs tors. theta energy: -73.557 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: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1004.599186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.599186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.952301 (E_RNA) where: Base-Base interactions energy: -638.237 where: short stacking energy: -283.635 Base-Backbone interact. energy: -0.130 local terms energy: -367.585095 where: bonds (distance) C4'-P energy: -71.862 bonds (distance) P-C4' energy: -88.363 flat angles C4'-P-C4' energy: -85.713 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -84.027 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -946.501695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.501695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.373965 (E_RNA) where: Base-Base interactions energy: -606.646 where: short stacking energy: -275.798 Base-Backbone interact. energy: 1.201 local terms energy: -343.928855 where: bonds (distance) C4'-P energy: -62.178 bonds (distance) P-C4' energy: -75.911 flat angles C4'-P-C4' energy: -82.184 flat angles P-C4'-P energy: -50.369 tors. eta vs tors. theta energy: -73.287 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -949.327968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.327968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.295170 (E_RNA) where: Base-Base interactions energy: -600.366 where: short stacking energy: -263.665 Base-Backbone interact. energy: -1.480 local terms energy: -349.448852 where: bonds (distance) C4'-P energy: -74.053 bonds (distance) P-C4' energy: -81.957 flat angles C4'-P-C4' energy: -69.927 flat angles P-C4'-P energy: -53.047 tors. eta vs tors. theta energy: -70.464 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: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -830.617985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.617985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.309068 (E_RNA) where: Base-Base interactions energy: -534.740 where: short stacking energy: -228.454 Base-Backbone interact. energy: 1.797 local terms energy: -300.366493 where: bonds (distance) C4'-P energy: -67.508 bonds (distance) P-C4' energy: -64.030 flat angles C4'-P-C4' energy: -71.760 flat angles P-C4'-P energy: -56.472 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1427.555987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.555987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.906347 (E_RNA) where: Base-Base interactions energy: -969.158 where: short stacking energy: -409.454 Base-Backbone interact. energy: -1.465 local terms energy: -459.283340 where: bonds (distance) C4'-P energy: -91.835 bonds (distance) P-C4' energy: -83.570 flat angles C4'-P-C4' energy: -91.927 flat angles P-C4'-P energy: -70.089 tors. eta vs tors. theta energy: -121.863 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1374.841828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.841828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.969915 (E_RNA) where: Base-Base interactions energy: -959.639 where: short stacking energy: -395.827 Base-Backbone interact. energy: -2.052 local terms energy: -423.279216 where: bonds (distance) C4'-P energy: -69.384 bonds (distance) P-C4' energy: -75.417 flat angles C4'-P-C4' energy: -89.244 flat angles P-C4'-P energy: -65.636 tors. eta vs tors. theta energy: -123.597 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: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1327.919503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.919503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.448504 (E_RNA) where: Base-Base interactions energy: -869.891 where: short stacking energy: -390.935 Base-Backbone interact. energy: -1.422 local terms energy: -458.135425 where: bonds (distance) C4'-P energy: -86.618 bonds (distance) P-C4' energy: -79.583 flat angles C4'-P-C4' energy: -91.656 flat angles P-C4'-P energy: -77.179 tors. eta vs tors. theta energy: -123.100 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1232.208378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.208378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.549219 (E_RNA) where: Base-Base interactions energy: -800.831 where: short stacking energy: -346.670 Base-Backbone interact. energy: -0.795 local terms energy: -433.923638 where: bonds (distance) C4'-P energy: -75.794 bonds (distance) P-C4' energy: -80.514 flat angles C4'-P-C4' energy: -89.093 flat angles P-C4'-P energy: -71.303 tors. eta vs tors. theta energy: -117.220 Dist. restrs. and SS energy: 3.341 (S_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: 51 Temperature: 1.100000 Total energy: -1125.417832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.417832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.575697 (E_RNA) where: Base-Base interactions energy: -748.680 where: short stacking energy: -350.184 Base-Backbone interact. energy: -2.782 local terms energy: -381.113727 where: bonds (distance) C4'-P energy: -72.309 bonds (distance) P-C4' energy: -73.296 flat angles C4'-P-C4' energy: -84.825 flat angles P-C4'-P energy: -55.255 tors. eta vs tors. theta energy: -95.429 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1034.006651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.006651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.476330 (E_RNA) where: Base-Base interactions energy: -668.360 where: short stacking energy: -319.021 Base-Backbone interact. energy: -1.393 local terms energy: -365.722825 where: bonds (distance) C4'-P energy: -58.884 bonds (distance) P-C4' energy: -82.749 flat angles C4'-P-C4' energy: -70.951 flat angles P-C4'-P energy: -62.629 tors. eta vs tors. theta energy: -90.509 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: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -988.321221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.321221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.119713 (E_RNA) where: Base-Base interactions energy: -650.108 where: short stacking energy: -298.688 Base-Backbone interact. energy: 1.232 local terms energy: -342.244406 where: bonds (distance) C4'-P energy: -75.679 bonds (distance) P-C4' energy: -81.609 flat angles C4'-P-C4' energy: -60.747 flat angles P-C4'-P energy: -51.121 tors. eta vs tors. theta energy: -73.089 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -962.542637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.542637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.661880 (E_RNA) where: Base-Base interactions energy: -631.437 where: short stacking energy: -277.727 Base-Backbone interact. energy: -0.599 local terms energy: -333.625545 where: bonds (distance) C4'-P energy: -68.155 bonds (distance) P-C4' energy: -83.981 flat angles C4'-P-C4' energy: -73.248 flat angles P-C4'-P energy: -45.742 tors. eta vs tors. theta energy: -62.499 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -911.840762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.840762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.466485 (E_RNA) where: Base-Base interactions energy: -596.073 where: short stacking energy: -267.850 Base-Backbone interact. energy: 1.430 local terms energy: -319.822629 where: bonds (distance) C4'-P energy: -64.463 bonds (distance) P-C4' energy: -69.069 flat angles C4'-P-C4' energy: -69.397 flat angles P-C4'-P energy: -55.043 tors. eta vs tors. theta energy: -61.850 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: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -866.165524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.165524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.244233 (E_RNA) where: Base-Base interactions energy: -555.136 where: short stacking energy: -244.280 Base-Backbone interact. energy: -0.950 local terms energy: -312.157728 where: bonds (distance) C4'-P energy: -62.993 bonds (distance) P-C4' energy: -64.887 flat angles C4'-P-C4' energy: -69.833 flat angles P-C4'-P energy: -52.085 tors. eta vs tors. theta energy: -62.359 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1436.604444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.604444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.327319 (E_RNA) where: Base-Base interactions energy: -994.677 where: short stacking energy: -420.487 Base-Backbone interact. energy: -3.145 local terms energy: -440.505160 where: bonds (distance) C4'-P energy: -79.403 bonds (distance) P-C4' energy: -79.448 flat angles C4'-P-C4' energy: -90.269 flat angles P-C4'-P energy: -60.127 tors. eta vs tors. theta energy: -131.259 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1369.721308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.721308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.857988 (E_RNA) where: Base-Base interactions energy: -948.287 where: short stacking energy: -388.413 Base-Backbone interact. energy: 1.837 local terms energy: -434.407583 where: bonds (distance) C4'-P energy: -80.930 bonds (distance) P-C4' energy: -95.072 flat angles C4'-P-C4' energy: -88.010 flat angles P-C4'-P energy: -53.962 tors. eta vs tors. theta energy: -116.434 Dist. restrs. and SS energy: 11.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1320.653529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.653529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.702160 (E_RNA) where: Base-Base interactions energy: -898.570 where: short stacking energy: -379.172 Base-Backbone interact. energy: 1.004 local terms energy: -425.135956 where: bonds (distance) C4'-P energy: -75.169 bonds (distance) P-C4' energy: -85.593 flat angles C4'-P-C4' energy: -87.484 flat angles P-C4'-P energy: -55.291 tors. eta vs tors. theta energy: -121.599 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1241.058380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.058380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.025562 (E_RNA) where: Base-Base interactions energy: -837.815 where: short stacking energy: -363.968 Base-Backbone interact. energy: -1.407 local terms energy: -402.803503 where: bonds (distance) C4'-P energy: -70.643 bonds (distance) P-C4' energy: -74.123 flat angles C4'-P-C4' energy: -88.839 flat angles P-C4'-P energy: -55.174 tors. eta vs tors. theta energy: -114.024 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: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1094.253888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.253888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.818695 (E_RNA) where: Base-Base interactions energy: -721.076 where: short stacking energy: -317.782 Base-Backbone interact. energy: 0.082 local terms energy: -374.824805 where: bonds (distance) C4'-P energy: -71.285 bonds (distance) P-C4' energy: -79.616 flat angles C4'-P-C4' energy: -89.556 flat angles P-C4'-P energy: -47.858 tors. eta vs tors. theta energy: -86.509 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: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1059.020652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.020652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.555094 (E_RNA) where: Base-Base interactions energy: -704.679 where: short stacking energy: -314.970 Base-Backbone interact. energy: -1.589 local terms energy: -358.287327 where: bonds (distance) C4'-P energy: -67.501 bonds (distance) P-C4' energy: -67.714 flat angles C4'-P-C4' energy: -81.029 flat angles P-C4'-P energy: -63.931 tors. eta vs tors. theta energy: -78.112 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1000.568246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.568246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.365432 (E_RNA) where: Base-Base interactions energy: -671.483 where: short stacking energy: -294.299 Base-Backbone interact. energy: -1.742 local terms energy: -331.141237 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -71.852 flat angles C4'-P-C4' energy: -87.021 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -81.860 Dist. restrs. and SS energy: 3.797 (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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -966.289014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.289014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.601792 (E_RNA) where: Base-Base interactions energy: -638.041 where: short stacking energy: -292.523 Base-Backbone interact. energy: -1.469 local terms energy: -331.092280 where: bonds (distance) C4'-P energy: -61.582 bonds (distance) P-C4' energy: -73.098 flat angles C4'-P-C4' energy: -72.976 flat angles P-C4'-P energy: -49.794 tors. eta vs tors. theta energy: -73.643 Dist. restrs. and SS energy: 4.313 (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: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -936.500204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.500204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.504780 (E_RNA) where: Base-Base interactions energy: -618.989 where: short stacking energy: -283.859 Base-Backbone interact. energy: 3.304 local terms energy: -321.820354 where: bonds (distance) C4'-P energy: -69.685 bonds (distance) P-C4' energy: -67.845 flat angles C4'-P-C4' energy: -77.569 flat angles P-C4'-P energy: -39.585 tors. eta vs tors. theta energy: -67.137 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: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -889.663889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.663889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.878080 (E_RNA) where: Base-Base interactions energy: -598.028 where: short stacking energy: -256.243 Base-Backbone interact. energy: 3.491 local terms energy: -302.341843 where: bonds (distance) C4'-P energy: -70.118 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -73.373 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -64.635 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1404.683183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.683183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.135304 (E_RNA) where: Base-Base interactions energy: -957.363 where: short stacking energy: -406.057 Base-Backbone interact. energy: -3.516 local terms energy: -446.255532 where: bonds (distance) C4'-P energy: -87.099 bonds (distance) P-C4' energy: -90.544 flat angles C4'-P-C4' energy: -89.213 flat angles P-C4'-P energy: -64.984 tors. eta vs tors. theta energy: -114.416 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1391.054686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.054686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.959685 (E_RNA) where: Base-Base interactions energy: -961.652 where: short stacking energy: -401.690 Base-Backbone interact. energy: -1.289 local terms energy: -436.018564 where: bonds (distance) C4'-P energy: -88.943 bonds (distance) P-C4' energy: -87.612 flat angles C4'-P-C4' energy: -83.943 flat angles P-C4'-P energy: -53.889 tors. eta vs tors. theta energy: -121.632 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: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1323.121113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.121113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.094236 (E_RNA) where: Base-Base interactions energy: -906.257 where: short stacking energy: -391.334 Base-Backbone interact. energy: -1.998 local terms energy: -416.838897 where: bonds (distance) C4'-P energy: -78.893 bonds (distance) P-C4' energy: -77.089 flat angles C4'-P-C4' energy: -94.617 flat angles P-C4'-P energy: -53.521 tors. eta vs tors. theta energy: -112.718 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1206.167167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.167167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.449169 (E_RNA) where: Base-Base interactions energy: -789.558 where: short stacking energy: -351.896 Base-Backbone interact. energy: -2.341 local terms energy: -414.549847 where: bonds (distance) C4'-P energy: -75.166 bonds (distance) P-C4' energy: -84.748 flat angles C4'-P-C4' energy: -88.275 flat angles P-C4'-P energy: -60.720 tors. eta vs tors. theta energy: -105.641 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: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1083.241179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.241179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.002527 (E_RNA) where: Base-Base interactions energy: -721.065 where: short stacking energy: -320.828 Base-Backbone interact. energy: 3.455 local terms energy: -368.392508 where: bonds (distance) C4'-P energy: -82.477 bonds (distance) P-C4' energy: -73.702 flat angles C4'-P-C4' energy: -71.457 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -94.579 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: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1029.417288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.417288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.787887 (E_RNA) where: Base-Base interactions energy: -665.384 where: short stacking energy: -310.884 Base-Backbone interact. energy: -0.224 local terms energy: -369.179058 where: bonds (distance) C4'-P energy: -60.084 bonds (distance) P-C4' energy: -73.704 flat angles C4'-P-C4' energy: -85.814 flat angles P-C4'-P energy: -59.042 tors. eta vs tors. theta energy: -90.536 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -995.532147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.532147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.284197 (E_RNA) where: Base-Base interactions energy: -648.849 where: short stacking energy: -285.134 Base-Backbone interact. energy: -2.646 local terms energy: -344.788586 where: bonds (distance) C4'-P energy: -60.154 bonds (distance) P-C4' energy: -81.682 flat angles C4'-P-C4' energy: -82.461 flat angles P-C4'-P energy: -56.822 tors. eta vs tors. theta energy: -63.670 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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -959.460561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.460561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.133695 (E_RNA) where: Base-Base interactions energy: -630.942 where: short stacking energy: -292.700 Base-Backbone interact. energy: -2.275 local terms energy: -326.916918 where: bonds (distance) C4'-P energy: -70.700 bonds (distance) P-C4' energy: -79.109 flat angles C4'-P-C4' energy: -58.533 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -77.620 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: 53 Temperature: 1.300000 Total energy: -906.952547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.952547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.004220 (E_RNA) where: Base-Base interactions energy: -608.743 where: short stacking energy: -265.908 Base-Backbone interact. energy: 1.110 local terms energy: -300.371477 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -65.105 flat angles C4'-P-C4' energy: -73.345 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -63.714 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -917.041561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.041561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.504885 (E_RNA) where: Base-Base interactions energy: -593.335 where: short stacking energy: -259.639 Base-Backbone interact. energy: -0.337 local terms energy: -325.833367 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -82.466 flat angles C4'-P-C4' energy: -74.952 flat angles P-C4'-P energy: -49.381 tors. eta vs tors. theta energy: -68.495 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: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1415.610023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.610023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.561418 (E_RNA) where: Base-Base interactions energy: -960.682 where: short stacking energy: -411.405 Base-Backbone interact. energy: -3.309 local terms energy: -453.569693 where: bonds (distance) C4'-P energy: -87.087 bonds (distance) P-C4' energy: -83.464 flat angles C4'-P-C4' energy: -89.857 flat angles P-C4'-P energy: -69.050 tors. eta vs tors. theta energy: -124.112 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1414.671163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.671163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.866508 (E_RNA) where: Base-Base interactions energy: -964.088 where: short stacking energy: -406.138 Base-Backbone interact. energy: -1.144 local terms energy: -457.635120 where: bonds (distance) C4'-P energy: -88.111 bonds (distance) P-C4' energy: -85.388 flat angles C4'-P-C4' energy: -97.103 flat angles P-C4'-P energy: -62.858 tors. eta vs tors. theta energy: -124.175 Dist. restrs. and SS energy: 8.195 (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: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1308.867937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.867937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.916231 (E_RNA) where: Base-Base interactions energy: -875.157 where: short stacking energy: -377.086 Base-Backbone interact. energy: -3.053 local terms energy: -432.705715 where: bonds (distance) C4'-P energy: -78.930 bonds (distance) P-C4' energy: -81.276 flat angles C4'-P-C4' energy: -104.710 flat angles P-C4'-P energy: -54.647 tors. eta vs tors. theta energy: -113.143 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1243.982043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.982043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.831046 (E_RNA) where: Base-Base interactions energy: -814.816 where: short stacking energy: -361.566 Base-Backbone interact. energy: -1.878 local terms energy: -428.137169 where: bonds (distance) C4'-P energy: -78.463 bonds (distance) P-C4' energy: -77.550 flat angles C4'-P-C4' energy: -98.028 flat angles P-C4'-P energy: -60.688 tors. eta vs tors. theta energy: -113.409 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1117.240982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.240982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.004713 (E_RNA) where: Base-Base interactions energy: -741.273 where: short stacking energy: -340.817 Base-Backbone interact. energy: -1.543 local terms energy: -377.188451 where: bonds (distance) C4'-P energy: -75.762 bonds (distance) P-C4' energy: -67.877 flat angles C4'-P-C4' energy: -89.721 flat angles P-C4'-P energy: -48.846 tors. eta vs tors. theta energy: -94.982 Dist. restrs. and SS energy: 2.764 (S_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: -1014.052027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.052027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.573357 (E_RNA) where: Base-Base interactions energy: -653.696 where: short stacking energy: -280.213 Base-Backbone interact. energy: -0.861 local terms energy: -368.015806 where: bonds (distance) C4'-P energy: -70.426 bonds (distance) P-C4' energy: -80.171 flat angles C4'-P-C4' energy: -84.727 flat angles P-C4'-P energy: -50.822 tors. eta vs tors. theta energy: -81.869 Dist. restrs. and SS energy: 8.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1032.056756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.056756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.604050 (E_RNA) where: Base-Base interactions energy: -659.029 where: short stacking energy: -293.066 Base-Backbone interact. energy: -2.005 local terms energy: -372.570217 where: bonds (distance) C4'-P energy: -72.792 bonds (distance) P-C4' energy: -77.454 flat angles C4'-P-C4' energy: -80.166 flat angles P-C4'-P energy: -56.213 tors. eta vs tors. theta energy: -85.945 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1008.456671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.456671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.334014 (E_RNA) where: Base-Base interactions energy: -657.512 where: short stacking energy: -279.077 Base-Backbone interact. energy: 6.140 local terms energy: -357.962212 where: bonds (distance) C4'-P energy: -65.637 bonds (distance) P-C4' energy: -75.901 flat angles C4'-P-C4' energy: -98.155 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -77.611 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: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -914.157040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.157040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.296037 (E_RNA) where: Base-Base interactions energy: -612.225 where: short stacking energy: -273.118 Base-Backbone interact. energy: -1.076 local terms energy: -301.995256 where: bonds (distance) C4'-P energy: -68.452 bonds (distance) P-C4' energy: -66.997 flat angles C4'-P-C4' energy: -74.644 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -58.143 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -907.108113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.108113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.171082 (E_RNA) where: Base-Base interactions energy: -608.121 where: short stacking energy: -269.740 Base-Backbone interact. energy: 3.534 local terms energy: -303.584225 where: bonds (distance) C4'-P energy: -60.328 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -79.464 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -68.540 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: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1422.214095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.214095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.906052 (E_RNA) where: Base-Base interactions energy: -979.856 where: short stacking energy: -401.550 Base-Backbone interact. energy: -3.032 local terms energy: -441.018067 where: bonds (distance) C4'-P energy: -83.934 bonds (distance) P-C4' energy: -90.199 flat angles C4'-P-C4' energy: -98.994 flat angles P-C4'-P energy: -55.795 tors. eta vs tors. theta energy: -112.097 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: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1408.446388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.446388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.747325 (E_RNA) where: Base-Base interactions energy: -974.645 where: short stacking energy: -416.989 Base-Backbone interact. energy: -0.005 local terms energy: -444.097114 where: bonds (distance) C4'-P energy: -78.710 bonds (distance) P-C4' energy: -83.399 flat angles C4'-P-C4' energy: -92.642 flat angles P-C4'-P energy: -69.478 tors. eta vs tors. theta energy: -119.868 Dist. restrs. and SS energy: 10.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1329.510829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.510829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.600649 (E_RNA) where: Base-Base interactions energy: -879.875 where: short stacking energy: -384.585 Base-Backbone interact. energy: -0.298 local terms energy: -450.427093 where: bonds (distance) C4'-P energy: -79.799 bonds (distance) P-C4' energy: -79.892 flat angles C4'-P-C4' energy: -100.050 flat angles P-C4'-P energy: -71.272 tors. eta vs tors. theta energy: -119.414 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: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1229.569546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.569546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.487934 (E_RNA) where: Base-Base interactions energy: -811.201 where: short stacking energy: -378.473 Base-Backbone interact. energy: -1.114 local terms energy: -418.172579 where: bonds (distance) C4'-P energy: -73.787 bonds (distance) P-C4' energy: -81.489 flat angles C4'-P-C4' energy: -94.888 flat angles P-C4'-P energy: -60.634 tors. eta vs tors. theta energy: -107.375 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: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1116.299950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.299950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.311180 (E_RNA) where: Base-Base interactions energy: -754.132 where: short stacking energy: -324.065 Base-Backbone interact. energy: 2.730 local terms energy: -365.909362 where: bonds (distance) C4'-P energy: -72.481 bonds (distance) P-C4' energy: -80.790 flat angles C4'-P-C4' energy: -76.264 flat angles P-C4'-P energy: -53.260 tors. eta vs tors. theta energy: -83.115 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1019.775202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.775202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.856399 (E_RNA) where: Base-Base interactions energy: -672.105 where: short stacking energy: -293.771 Base-Backbone interact. energy: -2.059 local terms energy: -353.692530 where: bonds (distance) C4'-P energy: -71.854 bonds (distance) P-C4' energy: -67.399 flat angles C4'-P-C4' energy: -85.776 flat angles P-C4'-P energy: -51.371 tors. eta vs tors. theta energy: -77.292 Dist. restrs. and SS energy: 8.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1004.692194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.692194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.959735 (E_RNA) where: Base-Base interactions energy: -648.279 where: short stacking energy: -294.311 Base-Backbone interact. energy: -1.699 local terms energy: -355.982488 where: bonds (distance) C4'-P energy: -81.412 bonds (distance) P-C4' energy: -59.806 flat angles C4'-P-C4' energy: -78.727 flat angles P-C4'-P energy: -50.330 tors. eta vs tors. theta energy: -85.708 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: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -987.480209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.480209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.782249 (E_RNA) where: Base-Base interactions energy: -634.713 where: short stacking energy: -281.780 Base-Backbone interact. energy: -0.361 local terms energy: -354.708928 where: bonds (distance) C4'-P energy: -74.870 bonds (distance) P-C4' energy: -85.757 flat angles C4'-P-C4' energy: -75.880 flat angles P-C4'-P energy: -43.050 tors. eta vs tors. theta energy: -75.151 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -930.977328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.977328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.190609 (E_RNA) where: Base-Base interactions energy: -610.236 where: short stacking energy: -262.338 Base-Backbone interact. energy: 1.759 local terms energy: -323.713940 where: bonds (distance) C4'-P energy: -65.051 bonds (distance) P-C4' energy: -71.372 flat angles C4'-P-C4' energy: -75.276 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -72.379 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -890.362528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.362528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.656543 (E_RNA) where: Base-Base interactions energy: -555.118 where: short stacking energy: -239.861 Base-Backbone interact. energy: 0.949 local terms energy: -343.487662 where: bonds (distance) C4'-P energy: -75.969 bonds (distance) P-C4' energy: -79.506 flat angles C4'-P-C4' energy: -82.541 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -66.365 Dist. restrs. and SS energy: 7.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1430.461343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.461343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.949000 (E_RNA) where: Base-Base interactions energy: -978.104 where: short stacking energy: -406.011 Base-Backbone interact. energy: -2.622 local terms energy: -459.222899 where: bonds (distance) C4'-P energy: -89.274 bonds (distance) P-C4' energy: -88.690 flat angles C4'-P-C4' energy: -96.545 flat angles P-C4'-P energy: -57.529 tors. eta vs tors. theta energy: -127.185 Dist. restrs. and SS energy: 9.488 (S_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: 56 Temperature: 0.950000 Total energy: -1421.145775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.145775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.896373 (E_RNA) where: Base-Base interactions energy: -973.109 where: short stacking energy: -406.773 Base-Backbone interact. energy: -2.416 local terms energy: -448.370633 where: bonds (distance) C4'-P energy: -68.296 bonds (distance) P-C4' energy: -86.684 flat angles C4'-P-C4' energy: -94.037 flat angles P-C4'-P energy: -69.945 tors. eta vs tors. theta energy: -129.409 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1293.155816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.155816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.441610 (E_RNA) where: Base-Base interactions energy: -875.820 where: short stacking energy: -382.356 Base-Backbone interact. energy: 0.706 local terms energy: -420.327628 where: bonds (distance) C4'-P energy: -85.778 bonds (distance) P-C4' energy: -68.864 flat angles C4'-P-C4' energy: -96.495 flat angles P-C4'-P energy: -59.677 tors. eta vs tors. theta energy: -109.514 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1263.375649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.375649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.164315 (E_RNA) where: Base-Base interactions energy: -858.270 where: short stacking energy: -371.550 Base-Backbone interact. energy: 3.073 local terms energy: -411.967443 where: bonds (distance) C4'-P energy: -77.944 bonds (distance) P-C4' energy: -82.226 flat angles C4'-P-C4' energy: -85.923 flat angles P-C4'-P energy: -50.248 tors. eta vs tors. theta energy: -115.626 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1115.674041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.674041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.419566 (E_RNA) where: Base-Base interactions energy: -748.028 where: short stacking energy: -344.501 Base-Backbone interact. energy: -1.587 local terms energy: -368.804542 where: bonds (distance) C4'-P energy: -66.775 bonds (distance) P-C4' energy: -72.216 flat angles C4'-P-C4' energy: -84.986 flat angles P-C4'-P energy: -52.067 tors. eta vs tors. theta energy: -92.761 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: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1013.559505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.559505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.560811 (E_RNA) where: Base-Base interactions energy: -649.893 where: short stacking energy: -293.231 Base-Backbone interact. energy: -0.046 local terms energy: -368.621640 where: bonds (distance) C4'-P energy: -78.379 bonds (distance) P-C4' energy: -81.290 flat angles C4'-P-C4' energy: -80.325 flat angles P-C4'-P energy: -54.706 tors. eta vs tors. theta energy: -73.922 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1023.907523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.907523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.102698 (E_RNA) where: Base-Base interactions energy: -663.544 where: short stacking energy: -285.769 Base-Backbone interact. energy: -0.847 local terms energy: -361.712220 where: bonds (distance) C4'-P energy: -68.644 bonds (distance) P-C4' energy: -79.579 flat angles C4'-P-C4' energy: -84.658 flat angles P-C4'-P energy: -58.499 tors. eta vs tors. theta energy: -70.332 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -965.239708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.239708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.755439 (E_RNA) where: Base-Base interactions energy: -613.470 where: short stacking energy: -279.213 Base-Backbone interact. energy: -1.991 local terms energy: -350.294280 where: bonds (distance) C4'-P energy: -63.196 bonds (distance) P-C4' energy: -71.990 flat angles C4'-P-C4' energy: -83.369 flat angles P-C4'-P energy: -52.225 tors. eta vs tors. theta energy: -79.515 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -924.136420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.136420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.040995 (E_RNA) where: Base-Base interactions energy: -587.703 where: short stacking energy: -261.275 Base-Backbone interact. energy: -2.730 local terms energy: -334.607896 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -75.779 flat angles C4'-P-C4' energy: -79.732 flat angles P-C4'-P energy: -60.932 tors. eta vs tors. theta energy: -63.527 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: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -902.102129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.102129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.764938 (E_RNA) where: Base-Base interactions energy: -588.416 where: short stacking energy: -261.699 Base-Backbone interact. energy: -1.587 local terms energy: -317.761030 where: bonds (distance) C4'-P energy: -57.532 bonds (distance) P-C4' energy: -63.100 flat angles C4'-P-C4' energy: -77.531 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -80.713 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1428.980636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.980636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.753851 (E_RNA) where: Base-Base interactions energy: -985.815 where: short stacking energy: -419.279 Base-Backbone interact. energy: -0.437 local terms energy: -450.501366 where: bonds (distance) C4'-P energy: -84.018 bonds (distance) P-C4' energy: -85.747 flat angles C4'-P-C4' energy: -88.902 flat angles P-C4'-P energy: -62.121 tors. eta vs tors. theta energy: -129.713 Dist. restrs. and SS energy: 7.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1404.186472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.186472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.836268 (E_RNA) where: Base-Base interactions energy: -948.247 where: short stacking energy: -430.536 Base-Backbone interact. energy: 0.677 local terms energy: -461.266758 where: bonds (distance) C4'-P energy: -83.627 bonds (distance) P-C4' energy: -84.797 flat angles C4'-P-C4' energy: -97.483 flat angles P-C4'-P energy: -63.917 tors. eta vs tors. theta energy: -131.442 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: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1269.120925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.120925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.096249 (E_RNA) where: Base-Base interactions energy: -850.139 where: short stacking energy: -369.801 Base-Backbone interact. energy: -1.278 local terms energy: -420.679246 where: bonds (distance) C4'-P energy: -85.163 bonds (distance) P-C4' energy: -77.539 flat angles C4'-P-C4' energy: -90.474 flat angles P-C4'-P energy: -59.239 tors. eta vs tors. theta energy: -108.265 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1268.808558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.808558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.995166 (E_RNA) where: Base-Base interactions energy: -853.439 where: short stacking energy: -381.904 Base-Backbone interact. energy: 0.443 local terms energy: -418.999055 where: bonds (distance) C4'-P energy: -91.835 bonds (distance) P-C4' energy: -73.391 flat angles C4'-P-C4' energy: -86.816 flat angles P-C4'-P energy: -54.708 tors. eta vs tors. theta energy: -112.249 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1109.054484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.054484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.348047 (E_RNA) where: Base-Base interactions energy: -718.278 where: short stacking energy: -332.268 Base-Backbone interact. energy: 0.171 local terms energy: -393.240618 where: bonds (distance) C4'-P energy: -62.797 bonds (distance) P-C4' energy: -83.422 flat angles C4'-P-C4' energy: -89.667 flat angles P-C4'-P energy: -63.787 tors. eta vs tors. theta energy: -93.567 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1037.078070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.078070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.488251 (E_RNA) where: Base-Base interactions energy: -667.690 where: short stacking energy: -301.464 Base-Backbone interact. energy: 1.132 local terms energy: -374.930136 where: bonds (distance) C4'-P energy: -81.207 bonds (distance) P-C4' energy: -70.721 flat angles C4'-P-C4' energy: -81.641 flat angles P-C4'-P energy: -57.904 tors. eta vs tors. theta energy: -83.457 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -995.958376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.958376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.914873 (E_RNA) where: Base-Base interactions energy: -649.198 where: short stacking energy: -283.834 Base-Backbone interact. energy: -2.067 local terms energy: -347.649907 where: bonds (distance) C4'-P energy: -71.059 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -82.028 flat angles P-C4'-P energy: -60.769 tors. eta vs tors. theta energy: -69.536 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -958.023163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.023163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.383591 (E_RNA) where: Base-Base interactions energy: -627.534 where: short stacking energy: -281.086 Base-Backbone interact. energy: -2.604 local terms energy: -329.245487 where: bonds (distance) C4'-P energy: -82.241 bonds (distance) P-C4' energy: -56.850 flat angles C4'-P-C4' energy: -79.731 flat angles P-C4'-P energy: -50.577 tors. eta vs tors. theta energy: -59.846 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: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -926.630324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.630324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.461054 (E_RNA) where: Base-Base interactions energy: -610.841 where: short stacking energy: -259.280 Base-Backbone interact. energy: 1.340 local terms energy: -317.959842 where: bonds (distance) C4'-P energy: -69.821 bonds (distance) P-C4' energy: -86.581 flat angles C4'-P-C4' energy: -64.982 flat angles P-C4'-P energy: -43.322 tors. eta vs tors. theta energy: -53.254 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: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -893.709428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.709428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.849346 (E_RNA) where: Base-Base interactions energy: -594.192 where: short stacking energy: -241.774 Base-Backbone interact. energy: -0.417 local terms energy: -303.239901 where: bonds (distance) C4'-P energy: -64.153 bonds (distance) P-C4' energy: -80.697 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -61.289 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1435.744525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.744525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.361671 (E_RNA) where: Base-Base interactions energy: -967.581 where: short stacking energy: -428.577 Base-Backbone interact. energy: -1.768 local terms energy: -470.013062 where: bonds (distance) C4'-P energy: -88.333 bonds (distance) P-C4' energy: -72.180 flat angles C4'-P-C4' energy: -100.030 flat angles P-C4'-P energy: -67.521 tors. eta vs tors. theta energy: -141.949 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1386.769072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.769072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.504556 (E_RNA) where: Base-Base interactions energy: -930.802 where: short stacking energy: -403.736 Base-Backbone interact. energy: -2.768 local terms energy: -455.934524 where: bonds (distance) C4'-P energy: -86.093 bonds (distance) P-C4' energy: -82.596 flat angles C4'-P-C4' energy: -100.588 flat angles P-C4'-P energy: -57.515 tors. eta vs tors. theta energy: -129.143 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1300.430956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.430956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.539896 (E_RNA) where: Base-Base interactions energy: -878.244 where: short stacking energy: -393.103 Base-Backbone interact. energy: -0.171 local terms energy: -426.124359 where: bonds (distance) C4'-P energy: -74.581 bonds (distance) P-C4' energy: -84.396 flat angles C4'-P-C4' energy: -92.157 flat angles P-C4'-P energy: -66.327 tors. eta vs tors. theta energy: -108.664 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1241.174790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.174790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.108588 (E_RNA) where: Base-Base interactions energy: -845.187 where: short stacking energy: -353.179 Base-Backbone interact. energy: -0.468 local terms energy: -398.453734 where: bonds (distance) C4'-P energy: -66.324 bonds (distance) P-C4' energy: -84.618 flat angles C4'-P-C4' energy: -92.730 flat angles P-C4'-P energy: -48.555 tors. eta vs tors. theta energy: -106.226 Dist. restrs. and SS energy: 2.934 (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: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1101.233026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.233026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.139431 (E_RNA) where: Base-Base interactions energy: -705.362 where: short stacking energy: -325.395 Base-Backbone interact. energy: -3.077 local terms energy: -394.700393 where: bonds (distance) C4'-P energy: -76.463 bonds (distance) P-C4' energy: -76.874 flat angles C4'-P-C4' energy: -84.340 flat angles P-C4'-P energy: -63.325 tors. eta vs tors. theta energy: -93.699 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1034.003103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.003103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.481088 (E_RNA) where: Base-Base interactions energy: -669.989 where: short stacking energy: -315.884 Base-Backbone interact. energy: -0.935 local terms energy: -376.557217 where: bonds (distance) C4'-P energy: -81.984 bonds (distance) P-C4' energy: -71.993 flat angles C4'-P-C4' energy: -78.111 flat angles P-C4'-P energy: -59.282 tors. eta vs tors. theta energy: -85.187 Dist. restrs. and SS energy: 13.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1076.122546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.122546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.519458 (E_RNA) where: Base-Base interactions energy: -693.774 where: short stacking energy: -317.795 Base-Backbone interact. energy: -1.898 local terms energy: -381.847381 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -67.733 flat angles C4'-P-C4' energy: -81.130 flat angles P-C4'-P energy: -53.176 tors. eta vs tors. theta energy: -96.254 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -947.292621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.292621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.244476 (E_RNA) where: Base-Base interactions energy: -611.685 where: short stacking energy: -263.107 Base-Backbone interact. energy: -0.676 local terms energy: -335.883682 where: bonds (distance) C4'-P energy: -60.667 bonds (distance) P-C4' energy: -73.601 flat angles C4'-P-C4' energy: -87.402 flat angles P-C4'-P energy: -47.389 tors. eta vs tors. theta energy: -66.824 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -919.738319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.738319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.520317 (E_RNA) where: Base-Base interactions energy: -588.488 where: short stacking energy: -259.894 Base-Backbone interact. energy: -2.900 local terms energy: -330.132551 where: bonds (distance) C4'-P energy: -76.009 bonds (distance) P-C4' energy: -58.691 flat angles C4'-P-C4' energy: -68.477 flat angles P-C4'-P energy: -52.357 tors. eta vs tors. theta energy: -74.599 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -895.916662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.916662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.219600 (E_RNA) where: Base-Base interactions energy: -584.780 where: short stacking energy: -232.145 Base-Backbone interact. energy: -3.605 local terms energy: -309.835267 where: bonds (distance) C4'-P energy: -60.575 bonds (distance) P-C4' energy: -80.793 flat angles C4'-P-C4' energy: -71.095 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -55.144 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1426.158661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.158661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.729026 (E_RNA) where: Base-Base interactions energy: -966.709 where: short stacking energy: -419.878 Base-Backbone interact. energy: 4.204 local terms energy: -469.224303 where: bonds (distance) C4'-P energy: -81.183 bonds (distance) P-C4' energy: -101.440 flat angles C4'-P-C4' energy: -100.555 flat angles P-C4'-P energy: -62.004 tors. eta vs tors. theta energy: -124.042 Dist. restrs. and SS energy: 5.570 (S_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: 59 Temperature: 0.950000 Total energy: -1391.990272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.990272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.358758 (E_RNA) where: Base-Base interactions energy: -942.442 where: short stacking energy: -389.611 Base-Backbone interact. energy: 0.534 local terms energy: -453.450727 where: bonds (distance) C4'-P energy: -86.421 bonds (distance) P-C4' energy: -84.084 flat angles C4'-P-C4' energy: -90.051 flat angles P-C4'-P energy: -70.524 tors. eta vs tors. theta energy: -122.370 Dist. restrs. and SS energy: 3.368 (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: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1266.419623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.419623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.742253 (E_RNA) where: Base-Base interactions energy: -856.420 where: short stacking energy: -379.132 Base-Backbone interact. energy: -2.057 local terms energy: -409.265076 where: bonds (distance) C4'-P energy: -78.109 bonds (distance) P-C4' energy: -69.939 flat angles C4'-P-C4' energy: -99.946 flat angles P-C4'-P energy: -44.993 tors. eta vs tors. theta energy: -116.278 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: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1255.877761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.877761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.244538 (E_RNA) where: Base-Base interactions energy: -844.629 where: short stacking energy: -340.147 Base-Backbone interact. energy: -0.789 local terms energy: -412.827166 where: bonds (distance) C4'-P energy: -72.499 bonds (distance) P-C4' energy: -81.081 flat angles C4'-P-C4' energy: -99.539 flat angles P-C4'-P energy: -56.879 tors. eta vs tors. theta energy: -102.829 Dist. restrs. and SS energy: 2.367 (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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1116.363746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.363746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.350355 (E_RNA) where: Base-Base interactions energy: -720.159 where: short stacking energy: -335.357 Base-Backbone interact. energy: -1.525 local terms energy: -395.665916 where: bonds (distance) C4'-P energy: -77.424 bonds (distance) P-C4' energy: -80.475 flat angles C4'-P-C4' energy: -83.759 flat angles P-C4'-P energy: -56.314 tors. eta vs tors. theta energy: -97.694 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: 59 Temperature: 1.150000 Total energy: -1054.186730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.186730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.121640 (E_RNA) where: Base-Base interactions energy: -709.910 where: short stacking energy: -324.736 Base-Backbone interact. energy: -1.444 local terms energy: -348.767923 where: bonds (distance) C4'-P energy: -68.511 bonds (distance) P-C4' energy: -77.855 flat angles C4'-P-C4' energy: -75.363 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -92.123 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: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1014.175344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.175344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.482440 (E_RNA) where: Base-Base interactions energy: -664.962 where: short stacking energy: -305.845 Base-Backbone interact. energy: -0.851 local terms energy: -353.669624 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -81.834 flat angles C4'-P-C4' energy: -80.689 flat angles P-C4'-P energy: -52.156 tors. eta vs tors. theta energy: -87.905 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -938.903594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.903594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.715559 (E_RNA) where: Base-Base interactions energy: -612.336 where: short stacking energy: -275.357 Base-Backbone interact. energy: -2.590 local terms energy: -324.790023 where: bonds (distance) C4'-P energy: -70.179 bonds (distance) P-C4' energy: -56.035 flat angles C4'-P-C4' energy: -78.490 flat angles P-C4'-P energy: -59.342 tors. eta vs tors. theta energy: -60.745 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -967.081278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.081278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.530711 (E_RNA) where: Base-Base interactions energy: -648.191 where: short stacking energy: -299.409 Base-Backbone interact. energy: -2.108 local terms energy: -321.231895 where: bonds (distance) C4'-P energy: -60.658 bonds (distance) P-C4' energy: -78.424 flat angles C4'-P-C4' energy: -74.917 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -74.911 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -898.582365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.582365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.853139 (E_RNA) where: Base-Base interactions energy: -595.395 where: short stacking energy: -254.752 Base-Backbone interact. energy: -0.454 local terms energy: -304.004604 where: bonds (distance) C4'-P energy: -68.574 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -77.268 flat angles P-C4'-P energy: -40.975 tors. eta vs tors. theta energy: -60.614 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1425.936524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.936524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.063911 (E_RNA) where: Base-Base interactions energy: -969.995 where: short stacking energy: -412.150 Base-Backbone interact. energy: -0.692 local terms energy: -461.377295 where: bonds (distance) C4'-P energy: -85.950 bonds (distance) P-C4' energy: -86.552 flat angles C4'-P-C4' energy: -91.655 flat angles P-C4'-P energy: -68.012 tors. eta vs tors. theta energy: -129.208 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1392.534835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.534835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.886823 (E_RNA) where: Base-Base interactions energy: -952.489 where: short stacking energy: -415.144 Base-Backbone interact. energy: 1.893 local terms energy: -444.290353 where: bonds (distance) C4'-P energy: -67.996 bonds (distance) P-C4' energy: -79.267 flat angles C4'-P-C4' energy: -100.047 flat angles P-C4'-P energy: -69.253 tors. eta vs tors. theta energy: -127.727 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1304.263131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.263131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.241967 (E_RNA) where: Base-Base interactions energy: -887.118 where: short stacking energy: -378.441 Base-Backbone interact. energy: 2.165 local terms energy: -422.289213 where: bonds (distance) C4'-P energy: -77.614 bonds (distance) P-C4' energy: -86.463 flat angles C4'-P-C4' energy: -88.880 flat angles P-C4'-P energy: -58.760 tors. eta vs tors. theta energy: -110.572 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1277.339691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.339691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.348220 (E_RNA) where: Base-Base interactions energy: -840.238 where: short stacking energy: -370.524 Base-Backbone interact. energy: -2.013 local terms energy: -438.097478 where: bonds (distance) C4'-P energy: -83.776 bonds (distance) P-C4' energy: -87.899 flat angles C4'-P-C4' energy: -104.000 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -115.381 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1070.426136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.426136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.137540 (E_RNA) where: Base-Base interactions energy: -698.729 where: short stacking energy: -309.111 Base-Backbone interact. energy: -2.141 local terms energy: -376.267425 where: bonds (distance) C4'-P energy: -65.095 bonds (distance) P-C4' energy: -86.302 flat angles C4'-P-C4' energy: -88.000 flat angles P-C4'-P energy: -49.624 tors. eta vs tors. theta energy: -87.247 Dist. restrs. and SS energy: 6.711 (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: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1045.732225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.732225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.211258 (E_RNA) where: Base-Base interactions energy: -676.085 where: short stacking energy: -309.584 Base-Backbone interact. energy: -1.785 local terms energy: -368.341130 where: bonds (distance) C4'-P energy: -64.977 bonds (distance) P-C4' energy: -79.975 flat angles C4'-P-C4' energy: -77.088 flat angles P-C4'-P energy: -66.075 tors. eta vs tors. theta energy: -80.225 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: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1052.566088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.566088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.878365 (E_RNA) where: Base-Base interactions energy: -687.187 where: short stacking energy: -306.893 Base-Backbone interact. energy: -1.411 local terms energy: -368.280244 where: bonds (distance) C4'-P energy: -76.361 bonds (distance) P-C4' energy: -68.160 flat angles C4'-P-C4' energy: -85.403 flat angles P-C4'-P energy: -62.254 tors. eta vs tors. theta energy: -76.102 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -969.015124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.015124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.573190 (E_RNA) where: Base-Base interactions energy: -636.758 where: short stacking energy: -287.357 Base-Backbone interact. energy: 0.790 local terms energy: -333.605020 where: bonds (distance) C4'-P energy: -74.475 bonds (distance) P-C4' energy: -72.725 flat angles C4'-P-C4' energy: -79.400 flat angles P-C4'-P energy: -41.328 tors. eta vs tors. theta energy: -65.677 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: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -960.427816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.427816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.282290 (E_RNA) where: Base-Base interactions energy: -636.433 where: short stacking energy: -277.981 Base-Backbone interact. energy: 4.308 local terms energy: -329.157909 where: bonds (distance) C4'-P energy: -79.419 bonds (distance) P-C4' energy: -60.032 flat angles C4'-P-C4' energy: -69.296 flat angles P-C4'-P energy: -44.361 tors. eta vs tors. theta energy: -76.050 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -904.912944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.912944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.546331 (E_RNA) where: Base-Base interactions energy: -590.640 where: short stacking energy: -248.495 Base-Backbone interact. energy: -1.117 local terms energy: -314.789022 where: bonds (distance) C4'-P energy: -57.905 bonds (distance) P-C4' energy: -72.190 flat angles C4'-P-C4' energy: -67.482 flat angles P-C4'-P energy: -54.695 tors. eta vs tors. theta energy: -62.517 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: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1427.565069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.565069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.216977 (E_RNA) where: Base-Base interactions energy: -984.089 where: short stacking energy: -419.017 Base-Backbone interact. energy: -0.548 local terms energy: -446.579555 where: bonds (distance) C4'-P energy: -77.752 bonds (distance) P-C4' energy: -91.047 flat angles C4'-P-C4' energy: -95.944 flat angles P-C4'-P energy: -62.237 tors. eta vs tors. theta energy: -119.598 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1395.669018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.669018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.007322 (E_RNA) where: Base-Base interactions energy: -958.527 where: short stacking energy: -414.455 Base-Backbone interact. energy: -0.477 local terms energy: -439.003409 where: bonds (distance) C4'-P energy: -82.537 bonds (distance) P-C4' energy: -78.268 flat angles C4'-P-C4' energy: -93.133 flat angles P-C4'-P energy: -65.809 tors. eta vs tors. theta energy: -119.257 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: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1279.654845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.654845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.186603 (E_RNA) where: Base-Base interactions energy: -870.781 where: short stacking energy: -374.399 Base-Backbone interact. energy: 0.745 local terms energy: -412.150764 where: bonds (distance) C4'-P energy: -74.629 bonds (distance) P-C4' energy: -79.991 flat angles C4'-P-C4' energy: -83.791 flat angles P-C4'-P energy: -59.274 tors. eta vs tors. theta energy: -114.466 Dist. restrs. and SS energy: 2.532 (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: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1250.535135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.535135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.314353 (E_RNA) where: Base-Base interactions energy: -821.197 where: short stacking energy: -359.159 Base-Backbone interact. energy: 1.194 local terms energy: -431.311356 where: bonds (distance) C4'-P energy: -80.538 bonds (distance) P-C4' energy: -93.709 flat angles C4'-P-C4' energy: -89.119 flat angles P-C4'-P energy: -66.245 tors. eta vs tors. theta energy: -101.700 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1064.940028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.940028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.277544 (E_RNA) where: Base-Base interactions energy: -712.121 where: short stacking energy: -293.337 Base-Backbone interact. energy: -2.571 local terms energy: -359.584782 where: bonds (distance) C4'-P energy: -78.024 bonds (distance) P-C4' energy: -74.325 flat angles C4'-P-C4' energy: -82.190 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -79.143 Dist. restrs. and SS energy: 9.338 (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: 61 Temperature: 1.150000 Total energy: -1111.706258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.706258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.433171 (E_RNA) where: Base-Base interactions energy: -730.639 where: short stacking energy: -332.336 Base-Backbone interact. energy: -0.591 local terms energy: -381.203605 where: bonds (distance) C4'-P energy: -67.219 bonds (distance) P-C4' energy: -82.225 flat angles C4'-P-C4' energy: -76.055 flat angles P-C4'-P energy: -57.131 tors. eta vs tors. theta energy: -98.574 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: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1020.585569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.585569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.925227 (E_RNA) where: Base-Base interactions energy: -679.547 where: short stacking energy: -296.556 Base-Backbone interact. energy: -0.628 local terms energy: -341.750299 where: bonds (distance) C4'-P energy: -74.154 bonds (distance) P-C4' energy: -77.399 flat angles C4'-P-C4' energy: -68.543 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -76.737 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -955.788244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.788244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.048942 (E_RNA) where: Base-Base interactions energy: -617.277 where: short stacking energy: -260.382 Base-Backbone interact. energy: -2.210 local terms energy: -337.562552 where: bonds (distance) C4'-P energy: -68.173 bonds (distance) P-C4' energy: -77.362 flat angles C4'-P-C4' energy: -69.783 flat angles P-C4'-P energy: -46.914 tors. eta vs tors. theta energy: -75.331 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -933.251059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.251059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.318306 (E_RNA) where: Base-Base interactions energy: -633.116 where: short stacking energy: -267.198 Base-Backbone interact. energy: -0.452 local terms energy: -300.750252 where: bonds (distance) C4'-P energy: -61.813 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -77.002 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -69.284 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -900.634058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.634058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.639848 (E_RNA) where: Base-Base interactions energy: -596.254 where: short stacking energy: -273.841 Base-Backbone interact. energy: -1.178 local terms energy: -305.207812 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -61.215 flat angles C4'-P-C4' energy: -73.697 flat angles P-C4'-P energy: -46.762 tors. eta vs tors. theta energy: -70.417 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1465.031920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.031920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.079925 (E_RNA) where: Base-Base interactions energy: -991.242 where: short stacking energy: -420.421 Base-Backbone interact. energy: -1.267 local terms energy: -477.570359 where: bonds (distance) C4'-P energy: -91.852 bonds (distance) P-C4' energy: -95.666 flat angles C4'-P-C4' energy: -105.493 flat angles P-C4'-P energy: -55.515 tors. eta vs tors. theta energy: -129.045 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1387.423463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.423463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.508740 (E_RNA) where: Base-Base interactions energy: -947.595 where: short stacking energy: -404.898 Base-Backbone interact. energy: -1.400 local terms energy: -441.513132 where: bonds (distance) C4'-P energy: -84.127 bonds (distance) P-C4' energy: -86.797 flat angles C4'-P-C4' energy: -105.802 flat angles P-C4'-P energy: -57.170 tors. eta vs tors. theta energy: -107.618 Dist. restrs. and SS energy: 3.085 (S_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: 62 Temperature: 1.000000 Total energy: -1293.663232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.663232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.282608 (E_RNA) where: Base-Base interactions energy: -873.588 where: short stacking energy: -375.415 Base-Backbone interact. energy: 0.484 local terms energy: -423.178514 where: bonds (distance) C4'-P energy: -76.767 bonds (distance) P-C4' energy: -83.498 flat angles C4'-P-C4' energy: -92.638 flat angles P-C4'-P energy: -61.752 tors. eta vs tors. theta energy: -108.523 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1254.045955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.045955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.090709 (E_RNA) where: Base-Base interactions energy: -829.675 where: short stacking energy: -367.142 Base-Backbone interact. energy: -1.565 local terms energy: -423.850839 where: bonds (distance) C4'-P energy: -81.935 bonds (distance) P-C4' energy: -83.341 flat angles C4'-P-C4' energy: -89.621 flat angles P-C4'-P energy: -60.438 tors. eta vs tors. theta energy: -108.516 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1136.493533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.493533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.160629 (E_RNA) where: Base-Base interactions energy: -756.298 where: short stacking energy: -329.797 Base-Backbone interact. energy: -0.138 local terms energy: -386.723979 where: bonds (distance) C4'-P energy: -74.917 bonds (distance) P-C4' energy: -75.594 flat angles C4'-P-C4' energy: -84.777 flat angles P-C4'-P energy: -57.731 tors. eta vs tors. theta energy: -93.705 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1095.538444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.538444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.143982 (E_RNA) where: Base-Base interactions energy: -720.893 where: short stacking energy: -324.203 Base-Backbone interact. energy: -0.660 local terms energy: -375.591419 where: bonds (distance) C4'-P energy: -76.775 bonds (distance) P-C4' energy: -77.992 flat angles C4'-P-C4' energy: -73.019 flat angles P-C4'-P energy: -52.793 tors. eta vs tors. theta energy: -95.013 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1057.028660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.028660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.136672 (E_RNA) where: Base-Base interactions energy: -682.508 where: short stacking energy: -316.454 Base-Backbone interact. energy: -3.207 local terms energy: -373.421512 where: bonds (distance) C4'-P energy: -65.765 bonds (distance) P-C4' energy: -69.754 flat angles C4'-P-C4' energy: -82.348 flat angles P-C4'-P energy: -69.862 tors. eta vs tors. theta energy: -85.693 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -979.580990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.580990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.198713 (E_RNA) where: Base-Base interactions energy: -639.963 where: short stacking energy: -288.602 Base-Backbone interact. energy: -0.446 local terms energy: -340.789170 where: bonds (distance) C4'-P energy: -65.387 bonds (distance) P-C4' energy: -61.619 flat angles C4'-P-C4' energy: -84.712 flat angles P-C4'-P energy: -55.036 tors. eta vs tors. theta energy: -74.035 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -928.854078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.854078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.941631 (E_RNA) where: Base-Base interactions energy: -627.394 where: short stacking energy: -265.042 Base-Backbone interact. energy: -1.009 local terms energy: -304.539528 where: bonds (distance) C4'-P energy: -58.797 bonds (distance) P-C4' energy: -63.393 flat angles C4'-P-C4' energy: -61.241 flat angles P-C4'-P energy: -44.192 tors. eta vs tors. theta energy: -76.917 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -888.886431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.886431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.719324 (E_RNA) where: Base-Base interactions energy: -591.493 where: short stacking energy: -246.176 Base-Backbone interact. energy: -0.873 local terms energy: -298.353216 where: bonds (distance) C4'-P energy: -61.040 bonds (distance) P-C4' energy: -62.942 flat angles C4'-P-C4' energy: -69.213 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -66.338 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1462.714186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.714186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.833917 (E_RNA) where: Base-Base interactions energy: -1042.172 where: short stacking energy: -435.531 Base-Backbone interact. energy: -1.099 local terms energy: -424.563099 where: bonds (distance) C4'-P energy: -81.568 bonds (distance) P-C4' energy: -74.121 flat angles C4'-P-C4' energy: -91.437 flat angles P-C4'-P energy: -52.648 tors. eta vs tors. theta energy: -124.790 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1398.355539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.355539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.213580 (E_RNA) where: Base-Base interactions energy: -964.943 where: short stacking energy: -431.427 Base-Backbone interact. energy: -1.817 local terms energy: -434.452848 where: bonds (distance) C4'-P energy: -75.537 bonds (distance) P-C4' energy: -90.213 flat angles C4'-P-C4' energy: -85.676 flat angles P-C4'-P energy: -59.592 tors. eta vs tors. theta energy: -123.435 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: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1277.225114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.225114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.020424 (E_RNA) where: Base-Base interactions energy: -862.608 where: short stacking energy: -374.553 Base-Backbone interact. energy: -2.793 local terms energy: -414.619148 where: bonds (distance) C4'-P energy: -69.266 bonds (distance) P-C4' energy: -72.267 flat angles C4'-P-C4' energy: -93.009 flat angles P-C4'-P energy: -58.675 tors. eta vs tors. theta energy: -121.402 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1232.895181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.895181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.708167 (E_RNA) where: Base-Base interactions energy: -818.172 where: short stacking energy: -351.858 Base-Backbone interact. energy: -1.620 local terms energy: -416.915579 where: bonds (distance) C4'-P energy: -69.311 bonds (distance) P-C4' energy: -95.606 flat angles C4'-P-C4' energy: -87.367 flat angles P-C4'-P energy: -54.753 tors. eta vs tors. theta energy: -109.878 Dist. restrs. and SS energy: 3.813 (S_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: 63 Temperature: 1.100000 Total energy: -1070.081993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.081993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.882969 (E_RNA) where: Base-Base interactions energy: -709.115 where: short stacking energy: -333.781 Base-Backbone interact. energy: 5.179 local terms energy: -370.946388 where: bonds (distance) C4'-P energy: -72.708 bonds (distance) P-C4' energy: -70.822 flat angles C4'-P-C4' energy: -79.866 flat angles P-C4'-P energy: -59.548 tors. eta vs tors. theta energy: -88.002 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1023.663293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.663293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.997748 (E_RNA) where: Base-Base interactions energy: -671.039 where: short stacking energy: -299.985 Base-Backbone interact. energy: -0.748 local terms energy: -354.210297 where: bonds (distance) C4'-P energy: -68.510 bonds (distance) P-C4' energy: -79.000 flat angles C4'-P-C4' energy: -79.790 flat angles P-C4'-P energy: -49.830 tors. eta vs tors. theta energy: -77.080 Dist. restrs. and SS energy: 2.334 (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: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1038.058173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.058173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.742458 (E_RNA) where: Base-Base interactions energy: -698.910 where: short stacking energy: -305.749 Base-Backbone interact. energy: 6.139 local terms energy: -347.971555 where: bonds (distance) C4'-P energy: -66.893 bonds (distance) P-C4' energy: -79.462 flat angles C4'-P-C4' energy: -76.525 flat angles P-C4'-P energy: -56.126 tors. eta vs tors. theta energy: -68.966 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -986.725310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.725310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.244612 (E_RNA) where: Base-Base interactions energy: -640.228 where: short stacking energy: -251.712 Base-Backbone interact. energy: 0.339 local terms energy: -350.355384 where: bonds (distance) C4'-P energy: -73.522 bonds (distance) P-C4' energy: -85.156 flat angles C4'-P-C4' energy: -70.031 flat angles P-C4'-P energy: -55.286 tors. eta vs tors. theta energy: -66.361 Dist. restrs. and SS energy: 3.519 (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: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -942.634038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.634038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.559680 (E_RNA) where: Base-Base interactions energy: -612.590 where: short stacking energy: -266.084 Base-Backbone interact. energy: -0.123 local terms energy: -330.846045 where: bonds (distance) C4'-P energy: -77.129 bonds (distance) P-C4' energy: -74.544 flat angles C4'-P-C4' energy: -76.858 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -68.035 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -913.882316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.882316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.585369 (E_RNA) where: Base-Base interactions energy: -588.442 where: short stacking energy: -260.716 Base-Backbone interact. energy: -2.567 local terms energy: -324.576492 where: bonds (distance) C4'-P energy: -77.692 bonds (distance) P-C4' energy: -65.642 flat angles C4'-P-C4' energy: -74.859 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -65.719 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1458.668277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.668277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.719782 (E_RNA) where: Base-Base interactions energy: -1003.723 where: short stacking energy: -401.541 Base-Backbone interact. energy: -0.850 local terms energy: -460.146436 where: bonds (distance) C4'-P energy: -79.647 bonds (distance) P-C4' energy: -85.864 flat angles C4'-P-C4' energy: -102.084 flat angles P-C4'-P energy: -64.615 tors. eta vs tors. theta energy: -127.936 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1400.777904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.777904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.684412 (E_RNA) where: Base-Base interactions energy: -958.710 where: short stacking energy: -407.305 Base-Backbone interact. energy: -1.201 local terms energy: -444.773240 where: bonds (distance) C4'-P energy: -76.804 bonds (distance) P-C4' energy: -83.054 flat angles C4'-P-C4' energy: -98.297 flat angles P-C4'-P energy: -63.143 tors. eta vs tors. theta energy: -123.475 Dist. restrs. and SS energy: 3.907 (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: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1285.554748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.554748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.236511 (E_RNA) where: Base-Base interactions energy: -863.695 where: short stacking energy: -357.831 Base-Backbone interact. energy: -0.376 local terms energy: -422.165374 where: bonds (distance) C4'-P energy: -81.201 bonds (distance) P-C4' energy: -90.950 flat angles C4'-P-C4' energy: -82.652 flat angles P-C4'-P energy: -61.942 tors. eta vs tors. theta energy: -105.420 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1226.473205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.473205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.975568 (E_RNA) where: Base-Base interactions energy: -830.498 where: short stacking energy: -357.632 Base-Backbone interact. energy: -2.373 local terms energy: -397.104939 where: bonds (distance) C4'-P energy: -82.642 bonds (distance) P-C4' energy: -78.081 flat angles C4'-P-C4' energy: -86.903 flat angles P-C4'-P energy: -49.368 tors. eta vs tors. theta energy: -100.112 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1083.508491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.508491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.809931 (E_RNA) where: Base-Base interactions energy: -703.845 where: short stacking energy: -305.034 Base-Backbone interact. energy: 0.692 local terms energy: -385.656775 where: bonds (distance) C4'-P energy: -77.296 bonds (distance) P-C4' energy: -91.000 flat angles C4'-P-C4' energy: -74.396 flat angles P-C4'-P energy: -66.301 tors. eta vs tors. theta energy: -76.664 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1020.475180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.475180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.941156 (E_RNA) where: Base-Base interactions energy: -655.265 where: short stacking energy: -286.593 Base-Backbone interact. energy: 0.188 local terms energy: -367.864676 where: bonds (distance) C4'-P energy: -70.402 bonds (distance) P-C4' energy: -79.622 flat angles C4'-P-C4' energy: -86.744 flat angles P-C4'-P energy: -65.329 tors. eta vs tors. theta energy: -65.768 Dist. restrs. and SS energy: 2.466 (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: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1059.904910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.904910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.820410 (E_RNA) where: Base-Base interactions energy: -673.778 where: short stacking energy: -337.725 Base-Backbone interact. energy: -2.218 local terms energy: -385.824549 where: bonds (distance) C4'-P energy: -78.456 bonds (distance) P-C4' energy: -72.664 flat angles C4'-P-C4' energy: -87.059 flat angles P-C4'-P energy: -50.922 tors. eta vs tors. theta energy: -96.724 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -969.807692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.807692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.650867 (E_RNA) where: Base-Base interactions energy: -650.333 where: short stacking energy: -281.919 Base-Backbone interact. energy: -0.523 local terms energy: -319.794711 where: bonds (distance) C4'-P energy: -75.052 bonds (distance) P-C4' energy: -59.906 flat angles C4'-P-C4' energy: -77.702 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -68.132 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -924.672422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.672422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.123501 (E_RNA) where: Base-Base interactions energy: -602.171 where: short stacking energy: -273.829 Base-Backbone interact. energy: 3.278 local terms energy: -327.230384 where: bonds (distance) C4'-P energy: -73.620 bonds (distance) P-C4' energy: -74.368 flat angles C4'-P-C4' energy: -67.379 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -69.556 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -908.882199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.882199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.216735 (E_RNA) where: Base-Base interactions energy: -615.264 where: short stacking energy: -267.284 Base-Backbone interact. energy: -2.535 local terms energy: -293.417312 where: bonds (distance) C4'-P energy: -62.740 bonds (distance) P-C4' energy: -58.726 flat angles C4'-P-C4' energy: -73.380 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -66.188 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1466.208265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.208265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.638143 (E_RNA) where: Base-Base interactions energy: -1008.856 where: short stacking energy: -426.680 Base-Backbone interact. energy: -0.729 local terms energy: -460.052470 where: bonds (distance) C4'-P energy: -84.216 bonds (distance) P-C4' energy: -86.919 flat angles C4'-P-C4' energy: -101.053 flat angles P-C4'-P energy: -58.510 tors. eta vs tors. theta energy: -129.354 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1401.545081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.545081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.994367 (E_RNA) where: Base-Base interactions energy: -946.890 where: short stacking energy: -386.366 Base-Backbone interact. energy: -1.822 local terms energy: -456.281814 where: bonds (distance) C4'-P energy: -84.332 bonds (distance) P-C4' energy: -83.107 flat angles C4'-P-C4' energy: -98.972 flat angles P-C4'-P energy: -65.967 tors. eta vs tors. theta energy: -123.905 Dist. restrs. and SS energy: 3.449 (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: 65 Temperature: 1.000000 Total energy: -1283.691101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.691101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.978271 (E_RNA) where: Base-Base interactions energy: -873.053 where: short stacking energy: -370.507 Base-Backbone interact. energy: -2.091 local terms energy: -409.833738 where: bonds (distance) C4'-P energy: -82.283 bonds (distance) P-C4' energy: -84.392 flat angles C4'-P-C4' energy: -92.258 flat angles P-C4'-P energy: -51.062 tors. eta vs tors. theta energy: -99.838 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: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1253.677186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.677186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.311584 (E_RNA) where: Base-Base interactions energy: -855.875 where: short stacking energy: -357.409 Base-Backbone interact. energy: -0.895 local terms energy: -399.542075 where: bonds (distance) C4'-P energy: -67.816 bonds (distance) P-C4' energy: -84.565 flat angles C4'-P-C4' energy: -89.396 flat angles P-C4'-P energy: -53.882 tors. eta vs tors. theta energy: -103.883 Dist. restrs. and SS energy: 2.634 (S_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: 65 Temperature: 1.100000 Total energy: -1069.677829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.677829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.981406 (E_RNA) where: Base-Base interactions energy: -664.992 where: short stacking energy: -303.335 Base-Backbone interact. energy: 1.086 local terms energy: -410.075000 where: bonds (distance) C4'-P energy: -83.633 bonds (distance) P-C4' energy: -87.100 flat angles C4'-P-C4' energy: -89.552 flat angles P-C4'-P energy: -67.483 tors. eta vs tors. theta energy: -82.308 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1036.182651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.182651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.334448 (E_RNA) where: Base-Base interactions energy: -647.256 where: short stacking energy: -293.225 Base-Backbone interact. energy: 0.300 local terms energy: -391.378190 where: bonds (distance) C4'-P energy: -89.931 bonds (distance) P-C4' energy: -79.586 flat angles C4'-P-C4' energy: -89.475 flat angles P-C4'-P energy: -52.856 tors. eta vs tors. theta energy: -79.530 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -992.367200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.367200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.648555 (E_RNA) where: Base-Base interactions energy: -641.937 where: short stacking energy: -285.254 Base-Backbone interact. energy: -3.599 local terms energy: -349.112366 where: bonds (distance) C4'-P energy: -64.799 bonds (distance) P-C4' energy: -84.035 flat angles C4'-P-C4' energy: -79.611 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -72.509 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -982.464313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.464313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.336431 (E_RNA) where: Base-Base interactions energy: -654.687 where: short stacking energy: -283.898 Base-Backbone interact. energy: -3.198 local terms energy: -325.451000 where: bonds (distance) C4'-P energy: -69.586 bonds (distance) P-C4' energy: -66.559 flat angles C4'-P-C4' energy: -74.031 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -79.860 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: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -949.387657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.387657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.404551 (E_RNA) where: Base-Base interactions energy: -615.410 where: short stacking energy: -270.923 Base-Backbone interact. energy: 0.512 local terms energy: -335.506636 where: bonds (distance) C4'-P energy: -73.084 bonds (distance) P-C4' energy: -63.606 flat angles C4'-P-C4' energy: -84.861 flat angles P-C4'-P energy: -43.582 tors. eta vs tors. theta energy: -70.373 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -869.291529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.291529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.610086 (E_RNA) where: Base-Base interactions energy: -592.008 where: short stacking energy: -257.647 Base-Backbone interact. energy: 4.277 local terms energy: -282.879705 where: bonds (distance) C4'-P energy: -70.364 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -52.783 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: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1447.632187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.632187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.577920 (E_RNA) where: Base-Base interactions energy: -993.466 where: short stacking energy: -428.246 Base-Backbone interact. energy: -2.199 local terms energy: -455.912547 where: bonds (distance) C4'-P energy: -87.585 bonds (distance) P-C4' energy: -75.043 flat angles C4'-P-C4' energy: -87.878 flat angles P-C4'-P energy: -67.431 tors. eta vs tors. theta energy: -137.975 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1385.781313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.781313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.984279 (E_RNA) where: Base-Base interactions energy: -952.296 where: short stacking energy: -400.943 Base-Backbone interact. energy: -0.869 local terms energy: -435.819146 where: bonds (distance) C4'-P energy: -79.625 bonds (distance) P-C4' energy: -85.844 flat angles C4'-P-C4' energy: -92.556 flat angles P-C4'-P energy: -53.368 tors. eta vs tors. theta energy: -124.426 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: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1309.579388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.579388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.751502 (E_RNA) where: Base-Base interactions energy: -896.246 where: short stacking energy: -376.723 Base-Backbone interact. energy: -1.343 local terms energy: -414.162405 where: bonds (distance) C4'-P energy: -79.594 bonds (distance) P-C4' energy: -75.458 flat angles C4'-P-C4' energy: -95.250 flat angles P-C4'-P energy: -59.541 tors. eta vs tors. theta energy: -104.320 Dist. restrs. and SS energy: 2.172 (S_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: 66 Temperature: 1.050000 Total energy: -1253.877347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.877347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.557886 (E_RNA) where: Base-Base interactions energy: -830.550 where: short stacking energy: -369.699 Base-Backbone interact. energy: 0.183 local terms energy: -424.190290 where: bonds (distance) C4'-P energy: -91.613 bonds (distance) P-C4' energy: -86.800 flat angles C4'-P-C4' energy: -77.911 flat angles P-C4'-P energy: -53.972 tors. eta vs tors. theta energy: -113.894 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: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1067.743550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.743550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.554892 (E_RNA) where: Base-Base interactions energy: -685.256 where: short stacking energy: -328.737 Base-Backbone interact. energy: -1.884 local terms energy: -387.414397 where: bonds (distance) C4'-P energy: -78.385 bonds (distance) P-C4' energy: -80.889 flat angles C4'-P-C4' energy: -87.461 flat angles P-C4'-P energy: -54.437 tors. eta vs tors. theta energy: -86.241 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1054.394864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.394864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.058587 (E_RNA) where: Base-Base interactions energy: -668.867 where: short stacking energy: -285.824 Base-Backbone interact. energy: -3.322 local terms energy: -385.868693 where: bonds (distance) C4'-P energy: -78.923 bonds (distance) P-C4' energy: -80.294 flat angles C4'-P-C4' energy: -88.205 flat angles P-C4'-P energy: -53.859 tors. eta vs tors. theta energy: -84.587 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -995.460069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.460069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.175305 (E_RNA) where: Base-Base interactions energy: -624.646 where: short stacking energy: -280.286 Base-Backbone interact. energy: -0.302 local terms energy: -374.227437 where: bonds (distance) C4'-P energy: -80.308 bonds (distance) P-C4' energy: -76.752 flat angles C4'-P-C4' energy: -82.369 flat angles P-C4'-P energy: -50.651 tors. eta vs tors. theta energy: -84.147 Dist. restrs. and SS energy: 3.715 (S_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: -980.841366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.841366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.882432 (E_RNA) where: Base-Base interactions energy: -639.763 where: short stacking energy: -276.237 Base-Backbone interact. energy: -1.462 local terms energy: -343.657326 where: bonds (distance) C4'-P energy: -69.993 bonds (distance) P-C4' energy: -72.634 flat angles C4'-P-C4' energy: -82.962 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -80.762 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -956.544582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.544582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.370436 (E_RNA) where: Base-Base interactions energy: -635.264 where: short stacking energy: -284.233 Base-Backbone interact. energy: -2.739 local terms energy: -321.367866 where: bonds (distance) C4'-P energy: -62.692 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -77.797 flat angles P-C4'-P energy: -60.324 tors. eta vs tors. theta energy: -73.347 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: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -866.262666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.262666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.042779 (E_RNA) where: Base-Base interactions energy: -558.921 where: short stacking energy: -246.940 Base-Backbone interact. energy: 0.041 local terms energy: -314.162585 where: bonds (distance) C4'-P energy: -61.619 bonds (distance) P-C4' energy: -76.953 flat angles C4'-P-C4' energy: -78.897 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -54.411 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1459.791415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.791415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.006595 (E_RNA) where: Base-Base interactions energy: -993.340 where: short stacking energy: -432.756 Base-Backbone interact. energy: -2.477 local terms energy: -469.189234 where: bonds (distance) C4'-P energy: -86.978 bonds (distance) P-C4' energy: -89.683 flat angles C4'-P-C4' energy: -90.749 flat angles P-C4'-P energy: -61.994 tors. eta vs tors. theta energy: -139.785 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1376.721395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.721395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.529778 (E_RNA) where: Base-Base interactions energy: -929.485 where: short stacking energy: -389.150 Base-Backbone interact. energy: -0.918 local terms energy: -449.126578 where: bonds (distance) C4'-P energy: -82.522 bonds (distance) P-C4' energy: -87.121 flat angles C4'-P-C4' energy: -93.570 flat angles P-C4'-P energy: -63.472 tors. eta vs tors. theta energy: -122.441 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: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1332.628976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.628976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.139616 (E_RNA) where: Base-Base interactions energy: -916.941 where: short stacking energy: -362.423 Base-Backbone interact. energy: -0.506 local terms energy: -416.693334 where: bonds (distance) C4'-P energy: -84.919 bonds (distance) P-C4' energy: -80.529 flat angles C4'-P-C4' energy: -90.030 flat angles P-C4'-P energy: -55.790 tors. eta vs tors. theta energy: -105.425 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: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1256.946778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.946778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.504906 (E_RNA) where: Base-Base interactions energy: -841.744 where: short stacking energy: -359.109 Base-Backbone interact. energy: -0.304 local terms energy: -415.457237 where: bonds (distance) C4'-P energy: -66.772 bonds (distance) P-C4' energy: -84.281 flat angles C4'-P-C4' energy: -92.882 flat angles P-C4'-P energy: -55.789 tors. eta vs tors. theta energy: -115.733 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: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1085.491690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.491690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.288969 (E_RNA) where: Base-Base interactions energy: -717.727 where: short stacking energy: -324.592 Base-Backbone interact. energy: -2.167 local terms energy: -370.395227 where: bonds (distance) C4'-P energy: -78.600 bonds (distance) P-C4' energy: -90.584 flat angles C4'-P-C4' energy: -69.785 flat angles P-C4'-P energy: -49.384 tors. eta vs tors. theta energy: -82.042 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1078.487837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.487837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.302633 (E_RNA) where: Base-Base interactions energy: -700.295 where: short stacking energy: -314.058 Base-Backbone interact. energy: -2.866 local terms energy: -380.141569 where: bonds (distance) C4'-P energy: -82.399 bonds (distance) P-C4' energy: -77.249 flat angles C4'-P-C4' energy: -78.633 flat angles P-C4'-P energy: -49.084 tors. eta vs tors. theta energy: -92.776 Dist. restrs. and SS energy: 4.815 (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: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1010.667158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.667158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.553423 (E_RNA) where: Base-Base interactions energy: -636.518 where: short stacking energy: -278.203 Base-Backbone interact. energy: 0.495 local terms energy: -376.530446 where: bonds (distance) C4'-P energy: -84.402 bonds (distance) P-C4' energy: -87.757 flat angles C4'-P-C4' energy: -86.137 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -79.068 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -952.005804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.005804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.202251 (E_RNA) where: Base-Base interactions energy: -630.211 where: short stacking energy: -278.912 Base-Backbone interact. energy: -0.669 local terms energy: -323.322223 where: bonds (distance) C4'-P energy: -67.800 bonds (distance) P-C4' energy: -65.888 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -51.908 tors. eta vs tors. theta energy: -75.666 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -927.500046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.500046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.789942 (E_RNA) where: Base-Base interactions energy: -617.911 where: short stacking energy: -272.275 Base-Backbone interact. energy: 0.814 local terms energy: -317.692742 where: bonds (distance) C4'-P energy: -72.163 bonds (distance) P-C4' energy: -69.552 flat angles C4'-P-C4' energy: -68.317 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -75.299 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -892.167315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.167315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.967452 (E_RNA) where: Base-Base interactions energy: -600.177 where: short stacking energy: -257.965 Base-Backbone interact. energy: 2.948 local terms energy: -300.738744 where: bonds (distance) C4'-P energy: -62.163 bonds (distance) P-C4' energy: -61.430 flat angles C4'-P-C4' energy: -76.753 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -65.234 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: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1465.484330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.484330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.280220 (E_RNA) where: Base-Base interactions energy: -1022.229 where: short stacking energy: -421.855 Base-Backbone interact. energy: -0.815 local terms energy: -446.236308 where: bonds (distance) C4'-P energy: -75.899 bonds (distance) P-C4' energy: -83.677 flat angles C4'-P-C4' energy: -100.910 flat angles P-C4'-P energy: -58.798 tors. eta vs tors. theta energy: -126.954 Dist. restrs. and SS energy: 3.796 (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: 68 Temperature: 0.950000 Total energy: -1385.039681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.039681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.351379 (E_RNA) where: Base-Base interactions energy: -943.666 where: short stacking energy: -406.538 Base-Backbone interact. energy: -1.560 local terms energy: -442.125351 where: bonds (distance) C4'-P energy: -93.341 bonds (distance) P-C4' energy: -77.273 flat angles C4'-P-C4' energy: -89.440 flat angles P-C4'-P energy: -52.252 tors. eta vs tors. theta energy: -129.819 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1318.661830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.661830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.968036 (E_RNA) where: Base-Base interactions energy: -891.589 where: short stacking energy: -377.694 Base-Backbone interact. energy: -2.169 local terms energy: -427.209993 where: bonds (distance) C4'-P energy: -72.431 bonds (distance) P-C4' energy: -89.423 flat angles C4'-P-C4' energy: -94.107 flat angles P-C4'-P energy: -63.337 tors. eta vs tors. theta energy: -107.912 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: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1215.679356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.679356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.983751 (E_RNA) where: Base-Base interactions energy: -801.320 where: short stacking energy: -347.776 Base-Backbone interact. energy: -1.798 local terms energy: -412.866072 where: bonds (distance) C4'-P energy: -84.016 bonds (distance) P-C4' energy: -88.602 flat angles C4'-P-C4' energy: -91.473 flat angles P-C4'-P energy: -53.586 tors. eta vs tors. theta energy: -95.189 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: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1106.025602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.025602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.907387 (E_RNA) where: Base-Base interactions energy: -706.250 where: short stacking energy: -322.677 Base-Backbone interact. energy: -0.240 local terms energy: -403.416982 where: bonds (distance) C4'-P energy: -86.403 bonds (distance) P-C4' energy: -85.947 flat angles C4'-P-C4' energy: -71.937 flat angles P-C4'-P energy: -62.172 tors. eta vs tors. theta energy: -96.959 Dist. restrs. and SS energy: 3.882 (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: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1058.810244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.810244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.766563 (E_RNA) where: Base-Base interactions energy: -679.514 where: short stacking energy: -310.661 Base-Backbone interact. energy: -1.172 local terms energy: -380.080571 where: bonds (distance) C4'-P energy: -75.837 bonds (distance) P-C4' energy: -82.382 flat angles C4'-P-C4' energy: -87.469 flat angles P-C4'-P energy: -50.961 tors. eta vs tors. theta energy: -83.431 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1005.805555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.805555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.829874 (E_RNA) where: Base-Base interactions energy: -661.046 where: short stacking energy: -294.401 Base-Backbone interact. energy: 5.245 local terms energy: -351.029102 where: bonds (distance) C4'-P energy: -76.799 bonds (distance) P-C4' energy: -72.802 flat angles C4'-P-C4' energy: -83.878 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -75.969 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: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -935.215391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.215391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.799981 (E_RNA) where: Base-Base interactions energy: -615.714 where: short stacking energy: -260.193 Base-Backbone interact. energy: 3.132 local terms energy: -324.217790 where: bonds (distance) C4'-P energy: -71.969 bonds (distance) P-C4' energy: -62.896 flat angles C4'-P-C4' energy: -87.835 flat angles P-C4'-P energy: -44.326 tors. eta vs tors. theta energy: -57.192 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -907.937533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.937533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.892456 (E_RNA) where: Base-Base interactions energy: -586.937 where: short stacking energy: -286.740 Base-Backbone interact. energy: -1.194 local terms energy: -322.762188 where: bonds (distance) C4'-P energy: -57.754 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -63.371 flat angles P-C4'-P energy: -55.245 tors. eta vs tors. theta energy: -88.243 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -891.592864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.592864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.963741 (E_RNA) where: Base-Base interactions energy: -584.683 where: short stacking energy: -250.949 Base-Backbone interact. energy: -1.047 local terms energy: -309.234358 where: bonds (distance) C4'-P energy: -61.322 bonds (distance) P-C4' energy: -65.796 flat angles C4'-P-C4' energy: -66.128 flat angles P-C4'-P energy: -52.766 tors. eta vs tors. theta energy: -63.223 Dist. restrs. and SS energy: 3.371 (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: 69 Temperature: 0.900000 Total energy: -1436.529807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.529807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.376084 (E_RNA) where: Base-Base interactions energy: -982.690 where: short stacking energy: -405.755 Base-Backbone interact. energy: 0.765 local terms energy: -457.451760 where: bonds (distance) C4'-P energy: -77.807 bonds (distance) P-C4' energy: -91.546 flat angles C4'-P-C4' energy: -96.904 flat angles P-C4'-P energy: -66.891 tors. eta vs tors. theta energy: -124.304 Dist. restrs. and SS energy: 2.846 (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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1393.799472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.799472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.366865 (E_RNA) where: Base-Base interactions energy: -938.884 where: short stacking energy: -414.142 Base-Backbone interact. energy: -0.832 local terms energy: -456.650409 where: bonds (distance) C4'-P energy: -80.084 bonds (distance) P-C4' energy: -84.697 flat angles C4'-P-C4' energy: -97.377 flat angles P-C4'-P energy: -65.293 tors. eta vs tors. theta energy: -129.200 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1302.104021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.104021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.717574 (E_RNA) where: Base-Base interactions energy: -868.319 where: short stacking energy: -391.643 Base-Backbone interact. energy: 1.868 local terms energy: -436.266405 where: bonds (distance) C4'-P energy: -71.012 bonds (distance) P-C4' energy: -86.870 flat angles C4'-P-C4' energy: -100.117 flat angles P-C4'-P energy: -66.131 tors. eta vs tors. theta energy: -112.137 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: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1211.004185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.004185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.520508 (E_RNA) where: Base-Base interactions energy: -825.916 where: short stacking energy: -373.261 Base-Backbone interact. energy: -2.347 local terms energy: -383.257494 where: bonds (distance) C4'-P energy: -74.484 bonds (distance) P-C4' energy: -72.237 flat angles C4'-P-C4' energy: -84.596 flat angles P-C4'-P energy: -50.006 tors. eta vs tors. theta energy: -101.935 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: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1087.118238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.118238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.651581 (E_RNA) where: Base-Base interactions energy: -716.114 where: short stacking energy: -311.823 Base-Backbone interact. energy: -1.607 local terms energy: -373.930383 where: bonds (distance) C4'-P energy: -60.819 bonds (distance) P-C4' energy: -88.127 flat angles C4'-P-C4' energy: -86.894 flat angles P-C4'-P energy: -51.738 tors. eta vs tors. theta energy: -86.353 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: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1085.330613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.330613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.594503 (E_RNA) where: Base-Base interactions energy: -722.461 where: short stacking energy: -311.116 Base-Backbone interact. energy: 0.187 local terms energy: -367.319821 where: bonds (distance) C4'-P energy: -72.973 bonds (distance) P-C4' energy: -68.234 flat angles C4'-P-C4' energy: -73.237 flat angles P-C4'-P energy: -61.637 tors. eta vs tors. theta energy: -91.237 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1003.972485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.972485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.024519 (E_RNA) where: Base-Base interactions energy: -636.255 where: short stacking energy: -286.243 Base-Backbone interact. energy: -0.721 local terms energy: -369.048564 where: bonds (distance) C4'-P energy: -73.701 bonds (distance) P-C4' energy: -85.499 flat angles C4'-P-C4' energy: -76.208 flat angles P-C4'-P energy: -54.589 tors. eta vs tors. theta energy: -79.051 Dist. restrs. and SS energy: 2.052 (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: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -962.840479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.840479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.732438 (E_RNA) where: Base-Base interactions energy: -635.207 where: short stacking energy: -286.979 Base-Backbone interact. energy: -3.267 local terms energy: -328.257897 where: bonds (distance) C4'-P energy: -71.483 bonds (distance) P-C4' energy: -71.447 flat angles C4'-P-C4' energy: -77.481 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -65.956 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -927.780629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.780629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.794000 (E_RNA) where: Base-Base interactions energy: -618.802 where: short stacking energy: -290.166 Base-Backbone interact. energy: 0.447 local terms energy: -312.439185 where: bonds (distance) C4'-P energy: -74.933 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -71.911 flat angles P-C4'-P energy: -44.089 tors. eta vs tors. theta energy: -63.537 Dist. restrs. and SS energy: 3.013 (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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -897.830615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.830615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.312891 (E_RNA) where: Base-Base interactions energy: -581.747 where: short stacking energy: -255.685 Base-Backbone interact. energy: 2.442 local terms energy: -323.008432 where: bonds (distance) C4'-P energy: -74.222 bonds (distance) P-C4' energy: -69.020 flat angles C4'-P-C4' energy: -83.975 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -64.363 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: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1442.630562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.630562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.856231 (E_RNA) where: Base-Base interactions energy: -971.815 where: short stacking energy: -424.412 Base-Backbone interact. energy: -2.288 local terms energy: -473.753200 where: bonds (distance) C4'-P energy: -89.718 bonds (distance) P-C4' energy: -88.373 flat angles C4'-P-C4' energy: -96.398 flat angles P-C4'-P energy: -69.837 tors. eta vs tors. theta energy: -129.427 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1417.604219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.604219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.103727 (E_RNA) where: Base-Base interactions energy: -969.727 where: short stacking energy: -402.627 Base-Backbone interact. energy: -2.559 local terms energy: -449.817630 where: bonds (distance) C4'-P energy: -87.924 bonds (distance) P-C4' energy: -76.626 flat angles C4'-P-C4' energy: -98.608 flat angles P-C4'-P energy: -55.795 tors. eta vs tors. theta energy: -130.865 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1271.928852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.928852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.314946 (E_RNA) where: Base-Base interactions energy: -842.505 where: short stacking energy: -371.508 Base-Backbone interact. energy: -0.511 local terms energy: -429.298650 where: bonds (distance) C4'-P energy: -85.273 bonds (distance) P-C4' energy: -81.279 flat angles C4'-P-C4' energy: -95.704 flat angles P-C4'-P energy: -64.683 tors. eta vs tors. theta energy: -102.359 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: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1257.355607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.355607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.411110 (E_RNA) where: Base-Base interactions energy: -839.937 where: short stacking energy: -373.072 Base-Backbone interact. energy: -1.724 local terms energy: -416.749428 where: bonds (distance) C4'-P energy: -72.762 bonds (distance) P-C4' energy: -78.933 flat angles C4'-P-C4' energy: -88.507 flat angles P-C4'-P energy: -57.007 tors. eta vs tors. theta energy: -119.540 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1109.310339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.310339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.148551 (E_RNA) where: Base-Base interactions energy: -711.108 where: short stacking energy: -324.919 Base-Backbone interact. energy: -2.494 local terms energy: -400.546956 where: bonds (distance) C4'-P energy: -77.668 bonds (distance) P-C4' energy: -82.598 flat angles C4'-P-C4' energy: -87.264 flat angles P-C4'-P energy: -57.191 tors. eta vs tors. theta energy: -95.827 Dist. restrs. and SS energy: 4.838 (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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1040.932531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.932531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.650860 (E_RNA) where: Base-Base interactions energy: -688.955 where: short stacking energy: -286.271 Base-Backbone interact. energy: -2.746 local terms energy: -353.949406 where: bonds (distance) C4'-P energy: -67.503 bonds (distance) P-C4' energy: -81.906 flat angles C4'-P-C4' energy: -77.036 flat angles P-C4'-P energy: -47.949 tors. eta vs tors. theta energy: -79.556 Dist. restrs. and SS energy: 4.718 (S_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: 70 Temperature: 1.200000 Total energy: -983.789157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.789157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.982098 (E_RNA) where: Base-Base interactions energy: -634.994 where: short stacking energy: -267.553 Base-Backbone interact. energy: -0.791 local terms energy: -349.197139 where: bonds (distance) C4'-P energy: -74.202 bonds (distance) P-C4' energy: -77.895 flat angles C4'-P-C4' energy: -81.784 flat angles P-C4'-P energy: -48.873 tors. eta vs tors. theta energy: -66.443 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: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -959.218918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.218918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.607567 (E_RNA) where: Base-Base interactions energy: -615.531 where: short stacking energy: -280.858 Base-Backbone interact. energy: 0.324 local terms energy: -349.400900 where: bonds (distance) C4'-P energy: -77.761 bonds (distance) P-C4' energy: -74.240 flat angles C4'-P-C4' energy: -84.711 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -69.097 Dist. restrs. and SS energy: 5.389 (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: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -946.126851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.126851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.160948 (E_RNA) where: Base-Base interactions energy: -639.367 where: short stacking energy: -274.869 Base-Backbone interact. energy: 0.103 local terms energy: -308.897154 where: bonds (distance) C4'-P energy: -68.621 bonds (distance) P-C4' energy: -61.461 flat angles C4'-P-C4' energy: -68.361 flat angles P-C4'-P energy: -51.001 tors. eta vs tors. theta energy: -59.453 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -908.612186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.612186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.147718 (E_RNA) where: Base-Base interactions energy: -590.517 where: short stacking energy: -250.217 Base-Backbone interact. energy: 0.276 local terms energy: -321.907321 where: bonds (distance) C4'-P energy: -64.195 bonds (distance) P-C4' energy: -80.780 flat angles C4'-P-C4' energy: -86.909 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -56.937 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1433.071351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.071351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.250627 (E_RNA) where: Base-Base interactions energy: -973.282 where: short stacking energy: -435.199 Base-Backbone interact. energy: 2.485 local terms energy: -466.453437 where: bonds (distance) C4'-P energy: -82.206 bonds (distance) P-C4' energy: -86.649 flat angles C4'-P-C4' energy: -91.323 flat angles P-C4'-P energy: -69.510 tors. eta vs tors. theta energy: -136.765 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1417.952793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.952793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.924066 (E_RNA) where: Base-Base interactions energy: -971.206 where: short stacking energy: -410.361 Base-Backbone interact. energy: 0.364 local terms energy: -455.081678 where: bonds (distance) C4'-P energy: -81.329 bonds (distance) P-C4' energy: -86.190 flat angles C4'-P-C4' energy: -102.204 flat angles P-C4'-P energy: -59.496 tors. eta vs tors. theta energy: -125.863 Dist. restrs. and SS energy: 7.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1318.849379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.849379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.424256 (E_RNA) where: Base-Base interactions energy: -888.088 where: short stacking energy: -382.164 Base-Backbone interact. energy: -1.119 local terms energy: -430.216544 where: bonds (distance) C4'-P energy: -79.707 bonds (distance) P-C4' energy: -84.786 flat angles C4'-P-C4' energy: -92.808 flat angles P-C4'-P energy: -58.539 tors. eta vs tors. theta energy: -114.376 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: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1252.546418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.546418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.872015 (E_RNA) where: Base-Base interactions energy: -834.190 where: short stacking energy: -353.184 Base-Backbone interact. energy: -2.017 local terms energy: -418.664414 where: bonds (distance) C4'-P energy: -89.181 bonds (distance) P-C4' energy: -87.577 flat angles C4'-P-C4' energy: -80.359 flat angles P-C4'-P energy: -61.423 tors. eta vs tors. theta energy: -100.124 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1099.720877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.720877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.192027 (E_RNA) where: Base-Base interactions energy: -695.243 where: short stacking energy: -314.430 Base-Backbone interact. energy: -0.826 local terms energy: -408.123193 where: bonds (distance) C4'-P energy: -79.100 bonds (distance) P-C4' energy: -86.698 flat angles C4'-P-C4' energy: -96.882 flat angles P-C4'-P energy: -50.450 tors. eta vs tors. theta energy: -94.993 Dist. restrs. and SS energy: 4.471 (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: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1034.317657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.317657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.072839 (E_RNA) where: Base-Base interactions energy: -677.040 where: short stacking energy: -308.404 Base-Backbone interact. energy: 1.720 local terms energy: -360.752687 where: bonds (distance) C4'-P energy: -55.755 bonds (distance) P-C4' energy: -80.941 flat angles C4'-P-C4' energy: -77.865 flat angles P-C4'-P energy: -58.635 tors. eta vs tors. theta energy: -87.557 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1017.633882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.633882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.154786 (E_RNA) where: Base-Base interactions energy: -659.903 where: short stacking energy: -280.014 Base-Backbone interact. energy: -0.338 local terms energy: -359.914032 where: bonds (distance) C4'-P energy: -66.358 bonds (distance) P-C4' energy: -78.232 flat angles C4'-P-C4' energy: -74.910 flat angles P-C4'-P energy: -65.084 tors. eta vs tors. theta energy: -75.330 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: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -966.042582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.042582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.150738 (E_RNA) where: Base-Base interactions energy: -637.931 where: short stacking energy: -275.796 Base-Backbone interact. energy: -2.133 local terms energy: -335.087404 where: bonds (distance) C4'-P energy: -64.609 bonds (distance) P-C4' energy: -68.507 flat angles C4'-P-C4' energy: -74.257 flat angles P-C4'-P energy: -53.068 tors. eta vs tors. theta energy: -74.646 Dist. restrs. and SS energy: 9.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -934.919431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.919431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.429689 (E_RNA) where: Base-Base interactions energy: -606.599 where: short stacking energy: -278.936 Base-Backbone interact. energy: -1.207 local terms energy: -329.623227 where: bonds (distance) C4'-P energy: -73.493 bonds (distance) P-C4' energy: -70.565 flat angles C4'-P-C4' energy: -67.821 flat angles P-C4'-P energy: -52.599 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -896.812028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.812028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.785514 (E_RNA) where: Base-Base interactions energy: -599.375 where: short stacking energy: -264.417 Base-Backbone interact. energy: 0.634 local terms energy: -302.043822 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -70.733 flat angles C4'-P-C4' energy: -65.564 flat angles P-C4'-P energy: -50.961 tors. eta vs tors. theta energy: -64.391 Dist. restrs. and SS energy: 3.973 (S_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: 72 Temperature: 0.900000 Total energy: -1438.937752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.937752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.902840 (E_RNA) where: Base-Base interactions energy: -993.278 where: short stacking energy: -420.404 Base-Backbone interact. energy: -0.909 local terms energy: -448.715803 where: bonds (distance) C4'-P energy: -89.245 bonds (distance) P-C4' energy: -79.429 flat angles C4'-P-C4' energy: -97.447 flat angles P-C4'-P energy: -57.843 tors. eta vs tors. theta energy: -124.752 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1418.654680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.654680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.885517 (E_RNA) where: Base-Base interactions energy: -995.933 where: short stacking energy: -420.527 Base-Backbone interact. energy: 0.270 local terms energy: -427.222724 where: bonds (distance) C4'-P energy: -83.065 bonds (distance) P-C4' energy: -62.224 flat angles C4'-P-C4' energy: -97.529 flat angles P-C4'-P energy: -51.048 tors. eta vs tors. theta energy: -133.356 Dist. restrs. and SS energy: 4.231 (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: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1369.059762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.059762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.870418 (E_RNA) where: Base-Base interactions energy: -926.779 where: short stacking energy: -402.363 Base-Backbone interact. energy: -3.244 local terms energy: -439.847361 where: bonds (distance) C4'-P energy: -78.258 bonds (distance) P-C4' energy: -86.981 flat angles C4'-P-C4' energy: -87.546 flat angles P-C4'-P energy: -63.784 tors. eta vs tors. theta energy: -123.278 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1224.889430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.889430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.904767 (E_RNA) where: Base-Base interactions energy: -826.778 where: short stacking energy: -349.331 Base-Backbone interact. energy: -0.412 local terms energy: -399.714164 where: bonds (distance) C4'-P energy: -83.069 bonds (distance) P-C4' energy: -73.704 flat angles C4'-P-C4' energy: -91.410 flat angles P-C4'-P energy: -58.377 tors. eta vs tors. theta energy: -93.155 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1110.552846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.552846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.787912 (E_RNA) where: Base-Base interactions energy: -724.726 where: short stacking energy: -312.544 Base-Backbone interact. energy: -3.005 local terms energy: -389.056977 where: bonds (distance) C4'-P energy: -85.764 bonds (distance) P-C4' energy: -71.871 flat angles C4'-P-C4' energy: -90.583 flat angles P-C4'-P energy: -51.817 tors. eta vs tors. theta energy: -89.023 Dist. restrs. and SS energy: 6.235 (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: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1036.631875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.631875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.380504 (E_RNA) where: Base-Base interactions energy: -643.434 where: short stacking energy: -284.844 Base-Backbone interact. energy: -3.142 local terms energy: -392.804636 where: bonds (distance) C4'-P energy: -85.136 bonds (distance) P-C4' energy: -86.117 flat angles C4'-P-C4' energy: -85.268 flat angles P-C4'-P energy: -62.423 tors. eta vs tors. theta energy: -73.860 Dist. restrs. and SS energy: 2.749 (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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1054.834150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.834150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.539108 (E_RNA) where: Base-Base interactions energy: -686.993 where: short stacking energy: -324.249 Base-Backbone interact. energy: -0.808 local terms energy: -370.737191 where: bonds (distance) C4'-P energy: -61.664 bonds (distance) P-C4' energy: -83.783 flat angles C4'-P-C4' energy: -78.245 flat angles P-C4'-P energy: -42.655 tors. eta vs tors. theta energy: -104.391 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -960.947179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.947179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.267709 (E_RNA) where: Base-Base interactions energy: -624.084 where: short stacking energy: -275.330 Base-Backbone interact. energy: -1.103 local terms energy: -344.080354 where: bonds (distance) C4'-P energy: -67.354 bonds (distance) P-C4' energy: -84.452 flat angles C4'-P-C4' energy: -74.226 flat angles P-C4'-P energy: -49.074 tors. eta vs tors. theta energy: -68.974 Dist. restrs. and SS energy: 8.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -952.234457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.234457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.012190 (E_RNA) where: Base-Base interactions energy: -635.623 where: short stacking energy: -273.628 Base-Backbone interact. energy: 0.182 local terms energy: -317.571016 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -79.439 flat angles C4'-P-C4' energy: -75.260 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -64.009 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -910.241332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.241332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.880344 (E_RNA) where: Base-Base interactions energy: -572.546 where: short stacking energy: -240.527 Base-Backbone interact. energy: -0.409 local terms energy: -340.926078 where: bonds (distance) C4'-P energy: -71.246 bonds (distance) P-C4' energy: -71.090 flat angles C4'-P-C4' energy: -79.111 flat angles P-C4'-P energy: -45.637 tors. eta vs tors. theta energy: -73.842 Dist. restrs. and SS energy: 3.639 (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: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1447.218186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.218186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.982218 (E_RNA) where: Base-Base interactions energy: -985.955 where: short stacking energy: -430.799 Base-Backbone interact. energy: -2.473 local terms energy: -461.554090 where: bonds (distance) C4'-P energy: -85.404 bonds (distance) P-C4' energy: -81.930 flat angles C4'-P-C4' energy: -97.904 flat angles P-C4'-P energy: -61.795 tors. eta vs tors. theta energy: -134.520 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1415.678621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.678621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.852490 (E_RNA) where: Base-Base interactions energy: -971.174 where: short stacking energy: -414.475 Base-Backbone interact. energy: 2.735 local terms energy: -453.413108 where: bonds (distance) C4'-P energy: -85.538 bonds (distance) P-C4' energy: -80.305 flat angles C4'-P-C4' energy: -98.460 flat angles P-C4'-P energy: -58.565 tors. eta vs tors. theta energy: -130.544 Dist. restrs. and SS energy: 6.174 (S_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: 73 Temperature: 1.000000 Total energy: -1298.304032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.304032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.723520 (E_RNA) where: Base-Base interactions energy: -849.787 where: short stacking energy: -358.810 Base-Backbone interact. energy: -4.622 local terms energy: -445.314793 where: bonds (distance) C4'-P energy: -85.762 bonds (distance) P-C4' energy: -87.681 flat angles C4'-P-C4' energy: -95.303 flat angles P-C4'-P energy: -65.993 tors. eta vs tors. theta energy: -110.576 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1209.083388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.083388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.330104 (E_RNA) where: Base-Base interactions energy: -801.395 where: short stacking energy: -334.002 Base-Backbone interact. energy: -3.566 local terms energy: -407.368329 where: bonds (distance) C4'-P energy: -79.023 bonds (distance) P-C4' energy: -81.569 flat angles C4'-P-C4' energy: -99.850 flat angles P-C4'-P energy: -55.247 tors. eta vs tors. theta energy: -91.679 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1092.516981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.516981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.566861 (E_RNA) where: Base-Base interactions energy: -695.617 where: short stacking energy: -308.945 Base-Backbone interact. energy: -1.832 local terms energy: -399.117483 where: bonds (distance) C4'-P energy: -74.667 bonds (distance) P-C4' energy: -92.462 flat angles C4'-P-C4' energy: -92.129 flat angles P-C4'-P energy: -41.694 tors. eta vs tors. theta energy: -98.165 Dist. restrs. and SS energy: 4.050 (S_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: 73 Temperature: 1.150000 Total energy: -1066.297351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.297351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.256638 (E_RNA) where: Base-Base interactions energy: -688.385 where: short stacking energy: -308.168 Base-Backbone interact. energy: -0.856 local terms energy: -380.015163 where: bonds (distance) C4'-P energy: -75.232 bonds (distance) P-C4' energy: -75.233 flat angles C4'-P-C4' energy: -83.444 flat angles P-C4'-P energy: -54.690 tors. eta vs tors. theta energy: -91.415 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1001.737202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.737202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.688743 (E_RNA) where: Base-Base interactions energy: -637.587 where: short stacking energy: -290.898 Base-Backbone interact. energy: -0.217 local terms energy: -364.884040 where: bonds (distance) C4'-P energy: -70.457 bonds (distance) P-C4' energy: -75.918 flat angles C4'-P-C4' energy: -91.158 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -78.381 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -960.076646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.076646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.570806 (E_RNA) where: Base-Base interactions energy: -636.669 where: short stacking energy: -284.390 Base-Backbone interact. energy: -0.272 local terms energy: -328.630143 where: bonds (distance) C4'-P energy: -69.136 bonds (distance) P-C4' energy: -67.854 flat angles C4'-P-C4' energy: -84.618 flat angles P-C4'-P energy: -45.289 tors. eta vs tors. theta energy: -61.734 Dist. restrs. and SS energy: 5.494 (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: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -980.762149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.762149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.534584 (E_RNA) where: Base-Base interactions energy: -651.407 where: short stacking energy: -275.456 Base-Backbone interact. energy: -1.418 local terms energy: -329.709767 where: bonds (distance) C4'-P energy: -69.856 bonds (distance) P-C4' energy: -59.622 flat angles C4'-P-C4' energy: -75.363 flat angles P-C4'-P energy: -50.148 tors. eta vs tors. theta energy: -74.721 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: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -905.102146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.102146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.192040 (E_RNA) where: Base-Base interactions energy: -607.767 where: short stacking energy: -266.639 Base-Backbone interact. energy: 1.078 local terms energy: -300.503463 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -73.094 flat angles C4'-P-C4' energy: -75.225 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -69.787 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1465.988039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.988039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.468563 (E_RNA) where: Base-Base interactions energy: -1010.609 where: short stacking energy: -419.646 Base-Backbone interact. energy: 0.393 local terms energy: -466.252358 where: bonds (distance) C4'-P energy: -79.491 bonds (distance) P-C4' energy: -96.169 flat angles C4'-P-C4' energy: -86.135 flat angles P-C4'-P energy: -74.700 tors. eta vs tors. theta energy: -129.758 Dist. restrs. and SS energy: 10.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1422.728437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.728437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.292472 (E_RNA) where: Base-Base interactions energy: -983.139 where: short stacking energy: -400.060 Base-Backbone interact. energy: -2.553 local terms energy: -441.600544 where: bonds (distance) C4'-P energy: -85.667 bonds (distance) P-C4' energy: -91.718 flat angles C4'-P-C4' energy: -83.938 flat angles P-C4'-P energy: -60.069 tors. eta vs tors. theta energy: -120.208 Dist. restrs. and SS energy: 4.564 (S_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: 74 Temperature: 1.000000 Total energy: -1286.046638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.046638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.218462 (E_RNA) where: Base-Base interactions energy: -866.694 where: short stacking energy: -376.038 Base-Backbone interact. energy: -1.401 local terms energy: -419.122913 where: bonds (distance) C4'-P energy: -81.561 bonds (distance) P-C4' energy: -81.308 flat angles C4'-P-C4' energy: -82.026 flat angles P-C4'-P energy: -54.808 tors. eta vs tors. theta energy: -119.420 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: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1251.039668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.039668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.465087 (E_RNA) where: Base-Base interactions energy: -859.170 where: short stacking energy: -361.153 Base-Backbone interact. energy: -1.897 local terms energy: -390.398932 where: bonds (distance) C4'-P energy: -76.101 bonds (distance) P-C4' energy: -72.513 flat angles C4'-P-C4' energy: -92.465 flat angles P-C4'-P energy: -52.402 tors. eta vs tors. theta energy: -96.919 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: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1080.078854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.078854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.665069 (E_RNA) where: Base-Base interactions energy: -685.860 where: short stacking energy: -314.502 Base-Backbone interact. energy: -1.043 local terms energy: -397.761572 where: bonds (distance) C4'-P energy: -80.633 bonds (distance) P-C4' energy: -87.058 flat angles C4'-P-C4' energy: -86.251 flat angles P-C4'-P energy: -55.798 tors. eta vs tors. theta energy: -88.022 Dist. restrs. and SS energy: 4.586 (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: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1041.408875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.408875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.125000 (E_RNA) where: Base-Base interactions energy: -685.183 where: short stacking energy: -305.319 Base-Backbone interact. energy: -0.096 local terms energy: -360.845693 where: bonds (distance) C4'-P energy: -68.708 bonds (distance) P-C4' energy: -75.687 flat angles C4'-P-C4' energy: -88.062 flat angles P-C4'-P energy: -43.362 tors. eta vs tors. theta energy: -85.028 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -981.932438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.932438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.001516 (E_RNA) where: Base-Base interactions energy: -627.215 where: short stacking energy: -288.287 Base-Backbone interact. energy: -1.348 local terms energy: -355.437754 where: bonds (distance) C4'-P energy: -71.750 bonds (distance) P-C4' energy: -80.689 flat angles C4'-P-C4' energy: -89.166 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -66.707 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -967.062666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.062666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.901772 (E_RNA) where: Base-Base interactions energy: -612.273 where: short stacking energy: -280.134 Base-Backbone interact. energy: -0.042 local terms energy: -357.586391 where: bonds (distance) C4'-P energy: -63.899 bonds (distance) P-C4' energy: -83.847 flat angles C4'-P-C4' energy: -81.394 flat angles P-C4'-P energy: -52.418 tors. eta vs tors. theta energy: -76.029 Dist. restrs. and SS energy: 2.839 (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: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -959.054170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.054170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.587419 (E_RNA) where: Base-Base interactions energy: -615.221 where: short stacking energy: -255.815 Base-Backbone interact. energy: -1.583 local terms energy: -343.783876 where: bonds (distance) C4'-P energy: -64.878 bonds (distance) P-C4' energy: -71.332 flat angles C4'-P-C4' energy: -88.499 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -74.232 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -927.552885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.552885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.857124 (E_RNA) where: Base-Base interactions energy: -617.097 where: short stacking energy: -263.681 Base-Backbone interact. energy: -0.041 local terms energy: -312.719368 where: bonds (distance) C4'-P energy: -73.587 bonds (distance) P-C4' energy: -67.463 flat angles C4'-P-C4' energy: -61.260 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -68.236 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: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1438.061460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.061460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.695508 (E_RNA) where: Base-Base interactions energy: -989.162 where: short stacking energy: -402.633 Base-Backbone interact. energy: 5.641 local terms energy: -464.174792 where: bonds (distance) C4'-P energy: -82.688 bonds (distance) P-C4' energy: -97.876 flat angles C4'-P-C4' energy: -88.337 flat angles P-C4'-P energy: -75.629 tors. eta vs tors. theta energy: -119.646 Dist. restrs. and SS energy: 9.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1432.856314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.856314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.529487 (E_RNA) where: Base-Base interactions energy: -1009.489 where: short stacking energy: -413.809 Base-Backbone interact. energy: -2.553 local terms energy: -425.487307 where: bonds (distance) C4'-P energy: -83.067 bonds (distance) P-C4' energy: -62.613 flat angles C4'-P-C4' energy: -93.716 flat angles P-C4'-P energy: -61.058 tors. eta vs tors. theta energy: -125.034 Dist. restrs. and SS energy: 4.673 (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: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1318.829567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.829567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.828588 (E_RNA) where: Base-Base interactions energy: -872.939 where: short stacking energy: -358.165 Base-Backbone interact. energy: -1.111 local terms energy: -445.778523 where: bonds (distance) C4'-P energy: -93.989 bonds (distance) P-C4' energy: -68.991 flat angles C4'-P-C4' energy: -103.506 flat angles P-C4'-P energy: -66.113 tors. eta vs tors. theta energy: -113.180 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: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1252.478537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.478537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.295094 (E_RNA) where: Base-Base interactions energy: -842.558 where: short stacking energy: -373.248 Base-Backbone interact. energy: 0.489 local terms energy: -411.226750 where: bonds (distance) C4'-P energy: -79.551 bonds (distance) P-C4' energy: -78.402 flat angles C4'-P-C4' energy: -85.711 flat angles P-C4'-P energy: -58.174 tors. eta vs tors. theta energy: -109.389 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: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1073.249015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.249015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.103938 (E_RNA) where: Base-Base interactions energy: -697.430 where: short stacking energy: -324.622 Base-Backbone interact. energy: -1.313 local terms energy: -379.360257 where: bonds (distance) C4'-P energy: -77.762 bonds (distance) P-C4' energy: -59.855 flat angles C4'-P-C4' energy: -100.229 flat angles P-C4'-P energy: -52.472 tors. eta vs tors. theta energy: -89.041 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1059.666918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.666918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.088924 (E_RNA) where: Base-Base interactions energy: -695.348 where: short stacking energy: -301.928 Base-Backbone interact. energy: -0.999 local terms energy: -366.741412 where: bonds (distance) C4'-P energy: -73.770 bonds (distance) P-C4' energy: -68.514 flat angles C4'-P-C4' energy: -79.999 flat angles P-C4'-P energy: -57.092 tors. eta vs tors. theta energy: -87.367 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: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -997.888345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.888345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.442535 (E_RNA) where: Base-Base interactions energy: -644.145 where: short stacking energy: -292.435 Base-Backbone interact. energy: -0.334 local terms energy: -356.963686 where: bonds (distance) C4'-P energy: -72.802 bonds (distance) P-C4' energy: -74.100 flat angles C4'-P-C4' energy: -82.818 flat angles P-C4'-P energy: -54.458 tors. eta vs tors. theta energy: -72.785 Dist. restrs. and SS energy: 3.554 (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: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -991.067125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.067125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.649358 (E_RNA) where: Base-Base interactions energy: -641.334 where: short stacking energy: -283.377 Base-Backbone interact. energy: -2.032 local terms energy: -349.282741 where: bonds (distance) C4'-P energy: -69.641 bonds (distance) P-C4' energy: -79.846 flat angles C4'-P-C4' energy: -83.360 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -76.154 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: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -967.521584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.521584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.405541 (E_RNA) where: Base-Base interactions energy: -629.995 where: short stacking energy: -277.407 Base-Backbone interact. energy: 0.453 local terms energy: -344.863949 where: bonds (distance) C4'-P energy: -76.400 bonds (distance) P-C4' energy: -58.225 flat angles C4'-P-C4' energy: -78.110 flat angles P-C4'-P energy: -57.352 tors. eta vs tors. theta energy: -74.776 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -970.470153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.470153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.268589 (E_RNA) where: Base-Base interactions energy: -666.883 where: short stacking energy: -277.971 Base-Backbone interact. energy: -0.776 local terms energy: -304.609596 where: bonds (distance) C4'-P energy: -55.182 bonds (distance) P-C4' energy: -74.707 flat angles C4'-P-C4' energy: -70.502 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -63.096 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: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1441.325212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.325212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.860279 (E_RNA) where: Base-Base interactions energy: -998.923 where: short stacking energy: -403.342 Base-Backbone interact. energy: 0.164 local terms energy: -449.101052 where: bonds (distance) C4'-P energy: -81.249 bonds (distance) P-C4' energy: -90.482 flat angles C4'-P-C4' energy: -92.881 flat angles P-C4'-P energy: -66.160 tors. eta vs tors. theta energy: -118.329 Dist. restrs. and SS energy: 6.535 (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: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1388.408943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.408943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.034728 (E_RNA) where: Base-Base interactions energy: -941.820 where: short stacking energy: -393.275 Base-Backbone interact. energy: -3.417 local terms energy: -451.797750 where: bonds (distance) C4'-P energy: -85.992 bonds (distance) P-C4' energy: -71.457 flat angles C4'-P-C4' energy: -96.068 flat angles P-C4'-P energy: -67.209 tors. eta vs tors. theta energy: -131.072 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1320.533160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.533160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.242736 (E_RNA) where: Base-Base interactions energy: -874.007 where: short stacking energy: -394.237 Base-Backbone interact. energy: -0.205 local terms energy: -447.031697 where: bonds (distance) C4'-P energy: -87.166 bonds (distance) P-C4' energy: -86.635 flat angles C4'-P-C4' energy: -90.286 flat angles P-C4'-P energy: -61.188 tors. eta vs tors. theta energy: -121.757 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: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1226.883448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.883448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.540648 (E_RNA) where: Base-Base interactions energy: -808.752 where: short stacking energy: -340.320 Base-Backbone interact. energy: -1.536 local terms energy: -417.252030 where: bonds (distance) C4'-P energy: -73.421 bonds (distance) P-C4' energy: -84.105 flat angles C4'-P-C4' energy: -94.710 flat angles P-C4'-P energy: -60.648 tors. eta vs tors. theta energy: -104.368 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1091.175224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.175224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.536906 (E_RNA) where: Base-Base interactions energy: -718.126 where: short stacking energy: -326.214 Base-Backbone interact. energy: -1.625 local terms energy: -373.785445 where: bonds (distance) C4'-P energy: -76.265 bonds (distance) P-C4' energy: -80.807 flat angles C4'-P-C4' energy: -78.658 flat angles P-C4'-P energy: -51.886 tors. eta vs tors. theta energy: -86.170 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1099.271938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.271938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.236088 (E_RNA) where: Base-Base interactions energy: -702.637 where: short stacking energy: -302.142 Base-Backbone interact. energy: 2.471 local terms energy: -401.070287 where: bonds (distance) C4'-P energy: -80.516 bonds (distance) P-C4' energy: -74.660 flat angles C4'-P-C4' energy: -89.158 flat angles P-C4'-P energy: -65.345 tors. eta vs tors. theta energy: -91.392 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: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1007.416652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.416652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.323676 (E_RNA) where: Base-Base interactions energy: -652.665 where: short stacking energy: -293.330 Base-Backbone interact. energy: -0.917 local terms energy: -355.741667 where: bonds (distance) C4'-P energy: -63.155 bonds (distance) P-C4' energy: -76.831 flat angles C4'-P-C4' energy: -81.007 flat angles P-C4'-P energy: -57.553 tors. eta vs tors. theta energy: -77.196 Dist. restrs. and SS energy: 1.907 (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: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -978.624150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.624150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.012943 (E_RNA) where: Base-Base interactions energy: -605.344 where: short stacking energy: -267.200 Base-Backbone interact. energy: 2.092 local terms energy: -376.761412 where: bonds (distance) C4'-P energy: -83.604 bonds (distance) P-C4' energy: -81.439 flat angles C4'-P-C4' energy: -82.320 flat angles P-C4'-P energy: -54.055 tors. eta vs tors. theta energy: -75.344 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: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -957.145244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.145244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.370735 (E_RNA) where: Base-Base interactions energy: -619.280 where: short stacking energy: -272.500 Base-Backbone interact. energy: -1.159 local terms energy: -341.932370 where: bonds (distance) C4'-P energy: -72.602 bonds (distance) P-C4' energy: -75.403 flat angles C4'-P-C4' energy: -67.780 flat angles P-C4'-P energy: -48.443 tors. eta vs tors. theta energy: -77.703 Dist. restrs. and SS energy: 5.225 (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: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -907.966196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.966196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.618761 (E_RNA) where: Base-Base interactions energy: -593.847 where: short stacking energy: -262.358 Base-Backbone interact. energy: 0.065 local terms energy: -317.836348 where: bonds (distance) C4'-P energy: -65.981 bonds (distance) P-C4' energy: -65.691 flat angles C4'-P-C4' energy: -79.750 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -63.372 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1450.140250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.140250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.033536 (E_RNA) where: Base-Base interactions energy: -1002.429 where: short stacking energy: -407.116 Base-Backbone interact. energy: -0.150 local terms energy: -453.453952 where: bonds (distance) C4'-P energy: -77.554 bonds (distance) P-C4' energy: -79.816 flat angles C4'-P-C4' energy: -100.245 flat angles P-C4'-P energy: -66.948 tors. eta vs tors. theta energy: -128.890 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1435.269842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.269842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.547314 (E_RNA) where: Base-Base interactions energy: -971.756 where: short stacking energy: -418.190 Base-Backbone interact. energy: 0.439 local terms energy: -473.229785 where: bonds (distance) C4'-P energy: -90.813 bonds (distance) P-C4' energy: -83.480 flat angles C4'-P-C4' energy: -101.001 flat angles P-C4'-P energy: -67.723 tors. eta vs tors. theta energy: -130.213 Dist. restrs. and SS energy: 9.277 (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: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1282.712083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.712083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.854284 (E_RNA) where: Base-Base interactions energy: -853.249 where: short stacking energy: -361.824 Base-Backbone interact. energy: -1.616 local terms energy: -428.989119 where: bonds (distance) C4'-P energy: -76.790 bonds (distance) P-C4' energy: -91.776 flat angles C4'-P-C4' energy: -93.157 flat angles P-C4'-P energy: -56.472 tors. eta vs tors. theta energy: -110.794 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: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1210.944002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.944002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.817136 (E_RNA) where: Base-Base interactions energy: -823.012 where: short stacking energy: -354.333 Base-Backbone interact. energy: -1.221 local terms energy: -387.583386 where: bonds (distance) C4'-P energy: -74.043 bonds (distance) P-C4' energy: -79.788 flat angles C4'-P-C4' energy: -79.453 flat angles P-C4'-P energy: -57.025 tors. eta vs tors. theta energy: -97.275 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1125.307878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.307878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.792573 (E_RNA) where: Base-Base interactions energy: -739.911 where: short stacking energy: -347.862 Base-Backbone interact. energy: -0.308 local terms energy: -386.573883 where: bonds (distance) C4'-P energy: -67.290 bonds (distance) P-C4' energy: -78.791 flat angles C4'-P-C4' energy: -91.437 flat angles P-C4'-P energy: -61.464 tors. eta vs tors. theta energy: -87.592 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1051.617532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.617532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.957338 (E_RNA) where: Base-Base interactions energy: -699.275 where: short stacking energy: -318.708 Base-Backbone interact. energy: -1.415 local terms energy: -356.267310 where: bonds (distance) C4'-P energy: -81.278 bonds (distance) P-C4' energy: -76.745 flat angles C4'-P-C4' energy: -71.208 flat angles P-C4'-P energy: -54.303 tors. eta vs tors. theta energy: -72.733 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -992.785303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.785303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.634289 (E_RNA) where: Base-Base interactions energy: -646.110 where: short stacking energy: -305.633 Base-Backbone interact. energy: -1.895 local terms energy: -346.628817 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -71.802 flat angles C4'-P-C4' energy: -83.987 flat angles P-C4'-P energy: -45.432 tors. eta vs tors. theta energy: -86.864 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -996.085752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.085752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.914444 (E_RNA) where: Base-Base interactions energy: -652.130 where: short stacking energy: -286.693 Base-Backbone interact. energy: -2.012 local terms energy: -345.772603 where: bonds (distance) C4'-P energy: -78.807 bonds (distance) P-C4' energy: -73.136 flat angles C4'-P-C4' energy: -69.675 flat angles P-C4'-P energy: -55.435 tors. eta vs tors. theta energy: -68.720 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -950.803217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.803217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.688474 (E_RNA) where: Base-Base interactions energy: -619.506 where: short stacking energy: -279.607 Base-Backbone interact. energy: 0.997 local terms energy: -334.179295 where: bonds (distance) C4'-P energy: -63.327 bonds (distance) P-C4' energy: -67.273 flat angles C4'-P-C4' energy: -77.979 flat angles P-C4'-P energy: -57.106 tors. eta vs tors. theta energy: -68.495 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -921.466049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.466049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.192568 (E_RNA) where: Base-Base interactions energy: -595.297 where: short stacking energy: -260.766 Base-Backbone interact. energy: 3.000 local terms energy: -334.895460 where: bonds (distance) C4'-P energy: -76.387 bonds (distance) P-C4' energy: -67.554 flat angles C4'-P-C4' energy: -68.788 flat angles P-C4'-P energy: -48.944 tors. eta vs tors. theta energy: -73.223 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1453.141492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.141492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.473283 (E_RNA) where: Base-Base interactions energy: -999.554 where: short stacking energy: -410.449 Base-Backbone interact. energy: -0.846 local terms energy: -459.073187 where: bonds (distance) C4'-P energy: -88.919 bonds (distance) P-C4' energy: -91.993 flat angles C4'-P-C4' energy: -95.556 flat angles P-C4'-P energy: -65.015 tors. eta vs tors. theta energy: -117.590 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1431.027561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.027561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.700438 (E_RNA) where: Base-Base interactions energy: -1001.106 where: short stacking energy: -423.921 Base-Backbone interact. energy: -1.022 local terms energy: -437.572410 where: bonds (distance) C4'-P energy: -71.824 bonds (distance) P-C4' energy: -78.833 flat angles C4'-P-C4' energy: -97.818 flat angles P-C4'-P energy: -56.814 tors. eta vs tors. theta energy: -132.284 Dist. restrs. and SS energy: 8.673 (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: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1303.614471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.614471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.575937 (E_RNA) where: Base-Base interactions energy: -869.304 where: short stacking energy: -398.956 Base-Backbone interact. energy: -2.227 local terms energy: -433.045179 where: bonds (distance) C4'-P energy: -77.019 bonds (distance) P-C4' energy: -83.200 flat angles C4'-P-C4' energy: -93.259 flat angles P-C4'-P energy: -53.989 tors. eta vs tors. theta energy: -125.578 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: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1261.487086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.487086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.966266 (E_RNA) where: Base-Base interactions energy: -837.910 where: short stacking energy: -366.341 Base-Backbone interact. energy: -3.033 local terms energy: -423.022898 where: bonds (distance) C4'-P energy: -83.739 bonds (distance) P-C4' energy: -79.130 flat angles C4'-P-C4' energy: -92.458 flat angles P-C4'-P energy: -65.358 tors. eta vs tors. theta energy: -102.338 Dist. restrs. and SS energy: 2.479 (S_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: 78 Temperature: 1.100000 Total energy: -1132.525462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.525462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.894788 (E_RNA) where: Base-Base interactions energy: -755.019 where: short stacking energy: -327.756 Base-Backbone interact. energy: 0.583 local terms energy: -381.458700 where: bonds (distance) C4'-P energy: -76.494 bonds (distance) P-C4' energy: -63.545 flat angles C4'-P-C4' energy: -93.233 flat angles P-C4'-P energy: -58.077 tors. eta vs tors. theta energy: -90.110 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: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1091.912891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.912891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.562260 (E_RNA) where: Base-Base interactions energy: -739.797 where: short stacking energy: -306.813 Base-Backbone interact. energy: -2.829 local terms energy: -350.935781 where: bonds (distance) C4'-P energy: -70.536 bonds (distance) P-C4' energy: -73.539 flat angles C4'-P-C4' energy: -86.329 flat angles P-C4'-P energy: -41.465 tors. eta vs tors. theta energy: -79.066 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1008.211467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.211467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.720286 (E_RNA) where: Base-Base interactions energy: -672.094 where: short stacking energy: -318.919 Base-Backbone interact. energy: -0.994 local terms energy: -341.632031 where: bonds (distance) C4'-P energy: -61.321 bonds (distance) P-C4' energy: -65.314 flat angles C4'-P-C4' energy: -71.843 flat angles P-C4'-P energy: -61.151 tors. eta vs tors. theta energy: -82.003 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: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1003.008777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.008777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.103564 (E_RNA) where: Base-Base interactions energy: -647.814 where: short stacking energy: -291.714 Base-Backbone interact. energy: 1.692 local terms energy: -358.981617 where: bonds (distance) C4'-P energy: -79.326 bonds (distance) P-C4' energy: -69.694 flat angles C4'-P-C4' energy: -82.511 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -81.604 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -932.274892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.274892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.831543 (E_RNA) where: Base-Base interactions energy: -602.353 where: short stacking energy: -264.130 Base-Backbone interact. energy: -2.068 local terms energy: -329.410869 where: bonds (distance) C4'-P energy: -70.923 bonds (distance) P-C4' energy: -65.937 flat angles C4'-P-C4' energy: -78.043 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -75.735 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -931.921699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.921699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.285342 (E_RNA) where: Base-Base interactions energy: -622.223 where: short stacking energy: -273.211 Base-Backbone interact. energy: 0.284 local terms energy: -312.347073 where: bonds (distance) C4'-P energy: -54.088 bonds (distance) P-C4' energy: -80.850 flat angles C4'-P-C4' energy: -72.285 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -69.167 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1435.882198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.882198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.839101 (E_RNA) where: Base-Base interactions energy: -990.685 where: short stacking energy: -420.049 Base-Backbone interact. energy: 0.162 local terms energy: -452.315964 where: bonds (distance) C4'-P energy: -77.682 bonds (distance) P-C4' energy: -91.390 flat angles C4'-P-C4' energy: -102.157 flat angles P-C4'-P energy: -61.593 tors. eta vs tors. theta energy: -119.494 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1450.975797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.975797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.053511 (E_RNA) where: Base-Base interactions energy: -989.848 where: short stacking energy: -419.751 Base-Backbone interact. energy: -2.352 local terms energy: -469.854121 where: bonds (distance) C4'-P energy: -74.263 bonds (distance) P-C4' energy: -92.878 flat angles C4'-P-C4' energy: -104.869 flat angles P-C4'-P energy: -63.202 tors. eta vs tors. theta energy: -134.642 Dist. restrs. and SS energy: 11.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1318.862764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.862764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.151110 (E_RNA) where: Base-Base interactions energy: -911.421 where: short stacking energy: -383.605 Base-Backbone interact. energy: 0.817 local terms energy: -408.547624 where: bonds (distance) C4'-P energy: -73.631 bonds (distance) P-C4' energy: -70.802 flat angles C4'-P-C4' energy: -88.956 flat angles P-C4'-P energy: -62.371 tors. eta vs tors. theta energy: -112.788 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: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1267.017341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.017341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.463055 (E_RNA) where: Base-Base interactions energy: -884.833 where: short stacking energy: -359.631 Base-Backbone interact. energy: -1.729 local terms energy: -384.900630 where: bonds (distance) C4'-P energy: -69.075 bonds (distance) P-C4' energy: -71.756 flat angles C4'-P-C4' energy: -89.625 flat angles P-C4'-P energy: -58.927 tors. eta vs tors. theta energy: -95.517 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1095.513391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.513391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.104722 (E_RNA) where: Base-Base interactions energy: -719.473 where: short stacking energy: -316.039 Base-Backbone interact. energy: 1.148 local terms energy: -378.779638 where: bonds (distance) C4'-P energy: -68.869 bonds (distance) P-C4' energy: -85.934 flat angles C4'-P-C4' energy: -79.129 flat angles P-C4'-P energy: -60.280 tors. eta vs tors. theta energy: -84.568 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: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1117.106613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.106613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.815353 (E_RNA) where: Base-Base interactions energy: -748.089 where: short stacking energy: -351.816 Base-Backbone interact. energy: -2.586 local terms energy: -370.139651 where: bonds (distance) C4'-P energy: -76.216 bonds (distance) P-C4' energy: -70.393 flat angles C4'-P-C4' energy: -81.325 flat angles P-C4'-P energy: -46.311 tors. eta vs tors. theta energy: -95.895 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1015.301340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.301340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.362456 (E_RNA) where: Base-Base interactions energy: -657.455 where: short stacking energy: -304.079 Base-Backbone interact. energy: -0.053 local terms energy: -360.853600 where: bonds (distance) C4'-P energy: -68.185 bonds (distance) P-C4' energy: -60.177 flat angles C4'-P-C4' energy: -98.810 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -87.797 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -975.830965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.830965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.859188 (E_RNA) where: Base-Base interactions energy: -655.480 where: short stacking energy: -281.658 Base-Backbone interact. energy: 3.558 local terms energy: -324.937350 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -65.980 flat angles C4'-P-C4' energy: -82.179 flat angles P-C4'-P energy: -54.948 tors. eta vs tors. theta energy: -72.817 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -947.572879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.572879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.724085 (E_RNA) where: Base-Base interactions energy: -616.966 where: short stacking energy: -260.567 Base-Backbone interact. energy: 0.191 local terms energy: -336.948825 where: bonds (distance) C4'-P energy: -67.818 bonds (distance) P-C4' energy: -79.823 flat angles C4'-P-C4' energy: -89.148 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -68.965 Dist. restrs. and SS energy: 6.151 (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: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -914.042725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.042725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.904230 (E_RNA) where: Base-Base interactions energy: -592.715 where: short stacking energy: -265.220 Base-Backbone interact. energy: -1.796 local terms energy: -322.393155 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -81.606 flat angles C4'-P-C4' energy: -74.545 flat angles P-C4'-P energy: -42.810 tors. eta vs tors. theta energy: -72.674 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: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1467.776466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.776466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.743418 (E_RNA) where: Base-Base interactions energy: -1024.238 where: short stacking energy: -410.510 Base-Backbone interact. energy: -2.611 local terms energy: -449.894629 where: bonds (distance) C4'-P energy: -77.626 bonds (distance) P-C4' energy: -78.458 flat angles C4'-P-C4' energy: -102.171 flat angles P-C4'-P energy: -73.830 tors. eta vs tors. theta energy: -117.809 Dist. restrs. and SS energy: 8.967 (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: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1430.408997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.408997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.951747 (E_RNA) where: Base-Base interactions energy: -977.315 where: short stacking energy: -420.471 Base-Backbone interact. energy: -0.075 local terms energy: -461.561820 where: bonds (distance) C4'-P energy: -79.849 bonds (distance) P-C4' energy: -91.214 flat angles C4'-P-C4' energy: -99.035 flat angles P-C4'-P energy: -63.138 tors. eta vs tors. theta energy: -128.325 Dist. restrs. and SS energy: 8.543 (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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1352.519320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.519320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.592905 (E_RNA) where: Base-Base interactions energy: -906.434 where: short stacking energy: -375.126 Base-Backbone interact. energy: -1.686 local terms energy: -446.473318 where: bonds (distance) C4'-P energy: -88.464 bonds (distance) P-C4' energy: -88.442 flat angles C4'-P-C4' energy: -95.915 flat angles P-C4'-P energy: -57.539 tors. eta vs tors. theta energy: -116.113 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1244.211335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.211335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.875607 (E_RNA) where: Base-Base interactions energy: -857.309 where: short stacking energy: -344.049 Base-Backbone interact. energy: -2.417 local terms energy: -390.149587 where: bonds (distance) C4'-P energy: -79.068 bonds (distance) P-C4' energy: -87.053 flat angles C4'-P-C4' energy: -70.799 flat angles P-C4'-P energy: -57.239 tors. eta vs tors. theta energy: -95.991 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1131.178941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.178941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.360185 (E_RNA) where: Base-Base interactions energy: -772.770 where: short stacking energy: -349.226 Base-Backbone interact. energy: -1.978 local terms energy: -360.612563 where: bonds (distance) C4'-P energy: -64.157 bonds (distance) P-C4' energy: -75.418 flat angles C4'-P-C4' energy: -73.642 flat angles P-C4'-P energy: -55.502 tors. eta vs tors. theta energy: -91.894 Dist. restrs. and SS energy: 4.181 (S_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: -1101.139238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.139238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.045613 (E_RNA) where: Base-Base interactions energy: -759.091 where: short stacking energy: -316.371 Base-Backbone interact. energy: -1.930 local terms energy: -343.024898 where: bonds (distance) C4'-P energy: -66.372 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -86.492 flat angles P-C4'-P energy: -55.589 tors. eta vs tors. theta energy: -83.698 Dist. restrs. and SS energy: 2.906 (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: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1061.619396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.619396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.911036 (E_RNA) where: Base-Base interactions energy: -710.136 where: short stacking energy: -306.190 Base-Backbone interact. energy: -2.436 local terms energy: -351.339436 where: bonds (distance) C4'-P energy: -71.220 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -84.765 flat angles P-C4'-P energy: -59.147 tors. eta vs tors. theta energy: -82.705 Dist. restrs. and SS energy: 2.292 (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: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -972.381430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.381430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.825917 (E_RNA) where: Base-Base interactions energy: -655.054 where: short stacking energy: -292.042 Base-Backbone interact. energy: -1.003 local terms energy: -321.769737 where: bonds (distance) C4'-P energy: -64.881 bonds (distance) P-C4' energy: -70.277 flat angles C4'-P-C4' energy: -77.055 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -68.851 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -910.132303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.132303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.416988 (E_RNA) where: Base-Base interactions energy: -609.578 where: short stacking energy: -271.382 Base-Backbone interact. energy: -1.675 local terms energy: -301.163580 where: bonds (distance) C4'-P energy: -66.029 bonds (distance) P-C4' energy: -59.167 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -74.349 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -882.987838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.987838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.545350 (E_RNA) where: Base-Base interactions energy: -563.209 where: short stacking energy: -250.296 Base-Backbone interact. energy: -2.255 local terms energy: -321.081063 where: bonds (distance) C4'-P energy: -78.965 bonds (distance) P-C4' energy: -57.999 flat angles C4'-P-C4' energy: -64.284 flat angles P-C4'-P energy: -58.879 tors. eta vs tors. theta energy: -60.954 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1457.212759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.212759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.827901 (E_RNA) where: Base-Base interactions energy: -1003.936 where: short stacking energy: -429.572 Base-Backbone interact. energy: -0.898 local terms energy: -458.994683 where: bonds (distance) C4'-P energy: -83.778 bonds (distance) P-C4' energy: -84.145 flat angles C4'-P-C4' energy: -95.599 flat angles P-C4'-P energy: -74.904 tors. eta vs tors. theta energy: -120.568 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1436.965710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.965710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.854060 (E_RNA) where: Base-Base interactions energy: -998.982 where: short stacking energy: -407.110 Base-Backbone interact. energy: -1.796 local terms energy: -445.076520 where: bonds (distance) C4'-P energy: -74.430 bonds (distance) P-C4' energy: -80.060 flat angles C4'-P-C4' energy: -95.595 flat angles P-C4'-P energy: -65.534 tors. eta vs tors. theta energy: -129.457 Dist. restrs. and SS energy: 8.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1343.498816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.498816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.851044 (E_RNA) where: Base-Base interactions energy: -910.704 where: short stacking energy: -386.075 Base-Backbone interact. energy: -2.373 local terms energy: -430.773819 where: bonds (distance) C4'-P energy: -79.536 bonds (distance) P-C4' energy: -80.673 flat angles C4'-P-C4' energy: -91.120 flat angles P-C4'-P energy: -57.037 tors. eta vs tors. theta energy: -122.408 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1254.906964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.906964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.157889 (E_RNA) where: Base-Base interactions energy: -858.056 where: short stacking energy: -369.836 Base-Backbone interact. energy: 3.337 local terms energy: -403.438440 where: bonds (distance) C4'-P energy: -67.387 bonds (distance) P-C4' energy: -78.045 flat angles C4'-P-C4' energy: -91.966 flat angles P-C4'-P energy: -60.191 tors. eta vs tors. theta energy: -105.849 Dist. restrs. and SS energy: 3.251 (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: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1104.315176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.315176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.251132 (E_RNA) where: Base-Base interactions energy: -745.081 where: short stacking energy: -328.620 Base-Backbone interact. energy: -0.555 local terms energy: -364.614775 where: bonds (distance) C4'-P energy: -65.878 bonds (distance) P-C4' energy: -68.018 flat angles C4'-P-C4' energy: -86.011 flat angles P-C4'-P energy: -51.598 tors. eta vs tors. theta energy: -93.109 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1050.053889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.053889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.050010 (E_RNA) where: Base-Base interactions energy: -687.693 where: short stacking energy: -314.947 Base-Backbone interact. energy: 0.530 local terms energy: -363.886295 where: bonds (distance) C4'-P energy: -69.007 bonds (distance) P-C4' energy: -79.181 flat angles C4'-P-C4' energy: -84.708 flat angles P-C4'-P energy: -52.007 tors. eta vs tors. theta energy: -78.984 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: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1031.245212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.245212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.866371 (E_RNA) where: Base-Base interactions energy: -681.357 where: short stacking energy: -302.585 Base-Backbone interact. energy: -3.163 local terms energy: -349.346374 where: bonds (distance) C4'-P energy: -62.406 bonds (distance) P-C4' energy: -70.183 flat angles C4'-P-C4' energy: -89.965 flat angles P-C4'-P energy: -46.454 tors. eta vs tors. theta energy: -80.338 Dist. restrs. and SS energy: 2.621 (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: 81 Temperature: 1.250000 Total energy: -974.697116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.697116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.448347 (E_RNA) where: Base-Base interactions energy: -653.773 where: short stacking energy: -303.826 Base-Backbone interact. energy: -0.568 local terms energy: -321.107869 where: bonds (distance) C4'-P energy: -73.747 bonds (distance) P-C4' energy: -60.504 flat angles C4'-P-C4' energy: -73.534 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -72.071 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: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -949.557983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.557983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.547063 (E_RNA) where: Base-Base interactions energy: -628.737 where: short stacking energy: -274.126 Base-Backbone interact. energy: -0.655 local terms energy: -327.155056 where: bonds (distance) C4'-P energy: -60.639 bonds (distance) P-C4' energy: -68.921 flat angles C4'-P-C4' energy: -80.587 flat angles P-C4'-P energy: -48.885 tors. eta vs tors. theta energy: -68.123 Dist. restrs. and SS energy: 6.989 (S_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: 81 Temperature: 1.350000 Total energy: -893.366392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.366392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.719150 (E_RNA) where: Base-Base interactions energy: -570.077 where: short stacking energy: -257.622 Base-Backbone interact. energy: 1.454 local terms energy: -331.096426 where: bonds (distance) C4'-P energy: -75.090 bonds (distance) P-C4' energy: -67.993 flat angles C4'-P-C4' energy: -70.449 flat angles P-C4'-P energy: -49.294 tors. eta vs tors. theta energy: -68.271 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1489.632762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.632762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.697113 (E_RNA) where: Base-Base interactions energy: -1013.881 where: short stacking energy: -423.347 Base-Backbone interact. energy: -2.485 local terms energy: -482.330852 where: bonds (distance) C4'-P energy: -86.627 bonds (distance) P-C4' energy: -89.361 flat angles C4'-P-C4' energy: -97.965 flat angles P-C4'-P energy: -75.591 tors. eta vs tors. theta energy: -132.787 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1399.867527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.867527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.028948 (E_RNA) where: Base-Base interactions energy: -956.506 where: short stacking energy: -397.636 Base-Backbone interact. energy: -1.251 local terms energy: -448.271325 where: bonds (distance) C4'-P energy: -80.536 bonds (distance) P-C4' energy: -82.630 flat angles C4'-P-C4' energy: -100.662 flat angles P-C4'-P energy: -67.548 tors. eta vs tors. theta energy: -116.895 Dist. restrs. and SS energy: 6.161 (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: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1354.649106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.649106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.810848 (E_RNA) where: Base-Base interactions energy: -900.665 where: short stacking energy: -388.409 Base-Backbone interact. energy: -3.790 local terms energy: -455.355909 where: bonds (distance) C4'-P energy: -85.835 bonds (distance) P-C4' energy: -75.864 flat angles C4'-P-C4' energy: -100.307 flat angles P-C4'-P energy: -68.350 tors. eta vs tors. theta energy: -125.000 Dist. restrs. and SS energy: 5.162 (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: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1233.068188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.068188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.747754 (E_RNA) where: Base-Base interactions energy: -831.698 where: short stacking energy: -357.796 Base-Backbone interact. energy: -1.671 local terms energy: -403.379351 where: bonds (distance) C4'-P energy: -83.619 bonds (distance) P-C4' energy: -76.073 flat angles C4'-P-C4' energy: -78.747 flat angles P-C4'-P energy: -60.586 tors. eta vs tors. theta energy: -104.355 Dist. restrs. and SS energy: 3.680 (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: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1130.978006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.978006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.827892 (E_RNA) where: Base-Base interactions energy: -732.072 where: short stacking energy: -356.467 Base-Backbone interact. energy: -3.013 local terms energy: -399.742338 where: bonds (distance) C4'-P energy: -74.213 bonds (distance) P-C4' energy: -84.578 flat angles C4'-P-C4' energy: -87.193 flat angles P-C4'-P energy: -55.102 tors. eta vs tors. theta energy: -98.656 Dist. restrs. and SS energy: 3.850 (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: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1029.515872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.515872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.530978 (E_RNA) where: Base-Base interactions energy: -659.182 where: short stacking energy: -293.984 Base-Backbone interact. energy: -0.857 local terms energy: -370.492131 where: bonds (distance) C4'-P energy: -78.536 bonds (distance) P-C4' energy: -74.353 flat angles C4'-P-C4' energy: -81.928 flat angles P-C4'-P energy: -57.175 tors. eta vs tors. theta energy: -78.500 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: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -996.880434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.880434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.562193 (E_RNA) where: Base-Base interactions energy: -630.364 where: short stacking energy: -267.335 Base-Backbone interact. energy: -0.743 local terms energy: -371.455789 where: bonds (distance) C4'-P energy: -90.820 bonds (distance) P-C4' energy: -80.205 flat angles C4'-P-C4' energy: -81.324 flat angles P-C4'-P energy: -54.246 tors. eta vs tors. theta energy: -64.861 Dist. restrs. and SS energy: 5.682 (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: 82 Temperature: 1.250000 Total energy: -964.977035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.977035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.582626 (E_RNA) where: Base-Base interactions energy: -623.705 where: short stacking energy: -272.932 Base-Backbone interact. energy: -4.151 local terms energy: -338.725701 where: bonds (distance) C4'-P energy: -71.211 bonds (distance) P-C4' energy: -61.486 flat angles C4'-P-C4' energy: -84.694 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -75.260 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: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -926.016087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.016087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.323715 (E_RNA) where: Base-Base interactions energy: -638.147 where: short stacking energy: -265.780 Base-Backbone interact. energy: 0.852 local terms energy: -291.028557 where: bonds (distance) C4'-P energy: -62.649 bonds (distance) P-C4' energy: -62.806 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -66.463 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -869.299830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.299830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.729281 (E_RNA) where: Base-Base interactions energy: -546.004 where: short stacking energy: -247.312 Base-Backbone interact. energy: -2.425 local terms energy: -327.300760 where: bonds (distance) C4'-P energy: -67.385 bonds (distance) P-C4' energy: -81.548 flat angles C4'-P-C4' energy: -76.444 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: 6.429 (S_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: 83 Temperature: 0.900000 Total energy: -1468.054531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.054531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.027489 (E_RNA) where: Base-Base interactions energy: -994.881 where: short stacking energy: -421.697 Base-Backbone interact. energy: -0.240 local terms energy: -483.906597 where: bonds (distance) C4'-P energy: -90.768 bonds (distance) P-C4' energy: -90.120 flat angles C4'-P-C4' energy: -92.062 flat angles P-C4'-P energy: -71.211 tors. eta vs tors. theta energy: -139.746 Dist. restrs. and SS energy: 10.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1387.944197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.944197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.058844 (E_RNA) where: Base-Base interactions energy: -945.430 where: short stacking energy: -398.670 Base-Backbone interact. energy: -1.674 local terms energy: -447.955072 where: bonds (distance) C4'-P energy: -76.478 bonds (distance) P-C4' energy: -75.772 flat angles C4'-P-C4' energy: -101.776 flat angles P-C4'-P energy: -68.130 tors. eta vs tors. theta energy: -125.799 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1377.179734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.179734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.534132 (E_RNA) where: Base-Base interactions energy: -941.183 where: short stacking energy: -398.486 Base-Backbone interact. energy: -0.266 local terms energy: -442.085021 where: bonds (distance) C4'-P energy: -73.719 bonds (distance) P-C4' energy: -78.663 flat angles C4'-P-C4' energy: -94.792 flat angles P-C4'-P energy: -69.391 tors. eta vs tors. theta energy: -125.521 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1274.106192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.106192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.804987 (E_RNA) where: Base-Base interactions energy: -869.448 where: short stacking energy: -383.899 Base-Backbone interact. energy: 0.124 local terms energy: -408.481235 where: bonds (distance) C4'-P energy: -77.414 bonds (distance) P-C4' energy: -78.176 flat angles C4'-P-C4' energy: -79.339 flat angles P-C4'-P energy: -67.773 tors. eta vs tors. theta energy: -105.779 Dist. restrs. and SS energy: 3.699 (S_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: 83 Temperature: 1.100000 Total energy: -1140.383681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.383681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.206973 (E_RNA) where: Base-Base interactions energy: -735.843 where: short stacking energy: -323.062 Base-Backbone interact. energy: -2.462 local terms energy: -405.901487 where: bonds (distance) C4'-P energy: -80.989 bonds (distance) P-C4' energy: -86.336 flat angles C4'-P-C4' energy: -89.408 flat angles P-C4'-P energy: -55.776 tors. eta vs tors. theta energy: -93.392 Dist. restrs. and SS energy: 3.823 (S_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: 83 Temperature: 1.150000 Total energy: -1051.040800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.040800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.085417 (E_RNA) where: Base-Base interactions energy: -684.767 where: short stacking energy: -320.420 Base-Backbone interact. energy: -0.385 local terms energy: -366.932840 where: bonds (distance) C4'-P energy: -77.106 bonds (distance) P-C4' energy: -71.395 flat angles C4'-P-C4' energy: -90.098 flat angles P-C4'-P energy: -55.351 tors. eta vs tors. theta energy: -72.983 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1017.109919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.109919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.321898 (E_RNA) where: Base-Base interactions energy: -645.532 where: short stacking energy: -295.611 Base-Backbone interact. energy: -4.353 local terms energy: -370.436809 where: bonds (distance) C4'-P energy: -68.077 bonds (distance) P-C4' energy: -85.413 flat angles C4'-P-C4' energy: -81.200 flat angles P-C4'-P energy: -60.248 tors. eta vs tors. theta energy: -75.499 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -977.169500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.169500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.506392 (E_RNA) where: Base-Base interactions energy: -632.461 where: short stacking energy: -289.912 Base-Backbone interact. energy: -1.089 local terms energy: -344.956408 where: bonds (distance) C4'-P energy: -71.290 bonds (distance) P-C4' energy: -83.653 flat angles C4'-P-C4' energy: -73.200 flat angles P-C4'-P energy: -49.044 tors. eta vs tors. theta energy: -67.770 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -922.463046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.463046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.183965 (E_RNA) where: Base-Base interactions energy: -593.016 where: short stacking energy: -257.753 Base-Backbone interact. energy: -3.812 local terms energy: -329.356548 where: bonds (distance) C4'-P energy: -74.343 bonds (distance) P-C4' energy: -69.601 flat angles C4'-P-C4' energy: -75.840 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -65.621 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -854.958883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.958883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.952867 (E_RNA) where: Base-Base interactions energy: -546.509 where: short stacking energy: -246.711 Base-Backbone interact. energy: -1.062 local terms energy: -313.382059 where: bonds (distance) C4'-P energy: -60.025 bonds (distance) P-C4' energy: -69.540 flat angles C4'-P-C4' energy: -69.011 flat angles P-C4'-P energy: -50.780 tors. eta vs tors. theta energy: -64.026 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1475.884273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.884273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.731273 (E_RNA) where: Base-Base interactions energy: -1021.582 where: short stacking energy: -416.563 Base-Backbone interact. energy: -2.090 local terms energy: -463.059522 where: bonds (distance) C4'-P energy: -84.637 bonds (distance) P-C4' energy: -93.325 flat angles C4'-P-C4' energy: -89.280 flat angles P-C4'-P energy: -70.897 tors. eta vs tors. theta energy: -124.920 Dist. restrs. and SS energy: 10.847 (S_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: -1403.497996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.497996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.258306 (E_RNA) where: Base-Base interactions energy: -959.919 where: short stacking energy: -389.746 Base-Backbone interact. energy: -1.554 local terms energy: -448.785073 where: bonds (distance) C4'-P energy: -86.329 bonds (distance) P-C4' energy: -89.527 flat angles C4'-P-C4' energy: -91.632 flat angles P-C4'-P energy: -65.512 tors. eta vs tors. theta energy: -115.785 Dist. restrs. and SS energy: 6.760 (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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1360.409257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.409257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.853544 (E_RNA) where: Base-Base interactions energy: -936.545 where: short stacking energy: -408.875 Base-Backbone interact. energy: -1.179 local terms energy: -427.129688 where: bonds (distance) C4'-P energy: -80.875 bonds (distance) P-C4' energy: -86.686 flat angles C4'-P-C4' energy: -80.331 flat angles P-C4'-P energy: -59.030 tors. eta vs tors. theta energy: -120.208 Dist. restrs. and SS energy: 4.444 (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: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1269.445739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.445739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.851584 (E_RNA) where: Base-Base interactions energy: -865.459 where: short stacking energy: -350.697 Base-Backbone interact. energy: 0.673 local terms energy: -408.066138 where: bonds (distance) C4'-P energy: -78.269 bonds (distance) P-C4' energy: -78.301 flat angles C4'-P-C4' energy: -88.595 flat angles P-C4'-P energy: -60.162 tors. eta vs tors. theta energy: -102.739 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: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1136.099203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.099203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.745968 (E_RNA) where: Base-Base interactions energy: -743.994 where: short stacking energy: -322.731 Base-Backbone interact. energy: -2.285 local terms energy: -394.466513 where: bonds (distance) C4'-P energy: -83.842 bonds (distance) P-C4' energy: -74.178 flat angles C4'-P-C4' energy: -88.190 flat angles P-C4'-P energy: -63.293 tors. eta vs tors. theta energy: -84.964 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1058.311072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.311072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.920867 (E_RNA) where: Base-Base interactions energy: -678.673 where: short stacking energy: -296.613 Base-Backbone interact. energy: -2.750 local terms energy: -378.498150 where: bonds (distance) C4'-P energy: -74.030 bonds (distance) P-C4' energy: -83.167 flat angles C4'-P-C4' energy: -78.533 flat angles P-C4'-P energy: -60.826 tors. eta vs tors. theta energy: -81.942 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: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -989.004646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.004646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.455357 (E_RNA) where: Base-Base interactions energy: -626.518 where: short stacking energy: -285.690 Base-Backbone interact. energy: 2.800 local terms energy: -368.737402 where: bonds (distance) C4'-P energy: -66.078 bonds (distance) P-C4' energy: -81.211 flat angles C4'-P-C4' energy: -92.416 flat angles P-C4'-P energy: -56.166 tors. eta vs tors. theta energy: -72.865 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: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -938.804030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.804030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.114185 (E_RNA) where: Base-Base interactions energy: -611.273 where: short stacking energy: -281.481 Base-Backbone interact. energy: -0.494 local terms energy: -328.347673 where: bonds (distance) C4'-P energy: -60.068 bonds (distance) P-C4' energy: -70.646 flat angles C4'-P-C4' energy: -76.264 flat angles P-C4'-P energy: -52.188 tors. eta vs tors. theta energy: -69.181 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: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -907.867777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.867777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.749162 (E_RNA) where: Base-Base interactions energy: -584.085 where: short stacking energy: -259.655 Base-Backbone interact. energy: 1.729 local terms energy: -328.392747 where: bonds (distance) C4'-P energy: -71.274 bonds (distance) P-C4' energy: -69.351 flat angles C4'-P-C4' energy: -80.119 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -66.572 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: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -858.403081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.403081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.915939 (E_RNA) where: Base-Base interactions energy: -538.321 where: short stacking energy: -242.669 Base-Backbone interact. energy: -1.787 local terms energy: -326.807145 where: bonds (distance) C4'-P energy: -78.773 bonds (distance) P-C4' energy: -65.605 flat angles C4'-P-C4' energy: -75.500 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -64.977 Dist. restrs. and SS energy: 8.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1478.957855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.957855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.509103 (E_RNA) where: Base-Base interactions energy: -1026.700 where: short stacking energy: -432.162 Base-Backbone interact. energy: -0.676 local terms energy: -461.133767 where: bonds (distance) C4'-P energy: -85.152 bonds (distance) P-C4' energy: -85.280 flat angles C4'-P-C4' energy: -96.102 flat angles P-C4'-P energy: -69.369 tors. eta vs tors. theta energy: -125.230 Dist. restrs. and SS energy: 9.551 (S_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: 85 Temperature: 0.950000 Total energy: -1397.495904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.495904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.369196 (E_RNA) where: Base-Base interactions energy: -953.119 where: short stacking energy: -384.111 Base-Backbone interact. energy: -0.396 local terms energy: -450.854685 where: bonds (distance) C4'-P energy: -82.385 bonds (distance) P-C4' energy: -86.609 flat angles C4'-P-C4' energy: -97.346 flat angles P-C4'-P energy: -70.386 tors. eta vs tors. theta energy: -114.130 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: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1392.789423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.789423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.428785 (E_RNA) where: Base-Base interactions energy: -947.353 where: short stacking energy: -409.695 Base-Backbone interact. energy: -1.862 local terms energy: -448.214256 where: bonds (distance) C4'-P energy: -87.585 bonds (distance) P-C4' energy: -77.561 flat angles C4'-P-C4' energy: -96.352 flat angles P-C4'-P energy: -60.933 tors. eta vs tors. theta energy: -125.783 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: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1230.686558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.686558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.848955 (E_RNA) where: Base-Base interactions energy: -836.615 where: short stacking energy: -327.862 Base-Backbone interact. energy: -1.706 local terms energy: -396.527875 where: bonds (distance) C4'-P energy: -79.396 bonds (distance) P-C4' energy: -79.990 flat angles C4'-P-C4' energy: -87.395 flat angles P-C4'-P energy: -56.557 tors. eta vs tors. theta energy: -93.190 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: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1119.512075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.512075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.581149 (E_RNA) where: Base-Base interactions energy: -739.599 where: short stacking energy: -312.493 Base-Backbone interact. energy: 0.908 local terms energy: -384.890349 where: bonds (distance) C4'-P energy: -71.392 bonds (distance) P-C4' energy: -79.203 flat angles C4'-P-C4' energy: -90.698 flat angles P-C4'-P energy: -50.734 tors. eta vs tors. theta energy: -92.864 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1044.156609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.156609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.902964 (E_RNA) where: Base-Base interactions energy: -676.548 where: short stacking energy: -271.729 Base-Backbone interact. energy: -2.329 local terms energy: -367.026492 where: bonds (distance) C4'-P energy: -83.857 bonds (distance) P-C4' energy: -71.396 flat angles C4'-P-C4' energy: -84.010 flat angles P-C4'-P energy: -45.046 tors. eta vs tors. theta energy: -82.717 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -986.095818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.095818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.799950 (E_RNA) where: Base-Base interactions energy: -626.519 where: short stacking energy: -263.458 Base-Backbone interact. energy: -1.844 local terms energy: -361.436525 where: bonds (distance) C4'-P energy: -74.890 bonds (distance) P-C4' energy: -87.708 flat angles C4'-P-C4' energy: -69.559 flat angles P-C4'-P energy: -62.309 tors. eta vs tors. theta energy: -66.970 Dist. restrs. and SS energy: 3.704 (S_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: 85 Temperature: 1.250000 Total energy: -946.671135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.671135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.212680 (E_RNA) where: Base-Base interactions energy: -594.361 where: short stacking energy: -260.331 Base-Backbone interact. energy: 1.318 local terms energy: -357.169364 where: bonds (distance) C4'-P energy: -64.194 bonds (distance) P-C4' energy: -76.038 flat angles C4'-P-C4' energy: -80.580 flat angles P-C4'-P energy: -60.622 tors. eta vs tors. theta energy: -75.735 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -912.350962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.350962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.059127 (E_RNA) where: Base-Base interactions energy: -586.990 where: short stacking energy: -261.393 Base-Backbone interact. energy: -0.397 local terms energy: -329.672690 where: bonds (distance) C4'-P energy: -67.958 bonds (distance) P-C4' energy: -61.077 flat angles C4'-P-C4' energy: -77.962 flat angles P-C4'-P energy: -53.264 tors. eta vs tors. theta energy: -69.411 Dist. restrs. and SS energy: 4.708 (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: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -906.471182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.471182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.774998 (E_RNA) where: Base-Base interactions energy: -601.234 where: short stacking energy: -255.927 Base-Backbone interact. energy: 2.127 local terms energy: -312.668742 where: bonds (distance) C4'-P energy: -63.300 bonds (distance) P-C4' energy: -80.922 flat angles C4'-P-C4' energy: -63.809 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -63.318 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1491.511468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.511468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.920129 (E_RNA) where: Base-Base interactions energy: -1040.838 where: short stacking energy: -441.400 Base-Backbone interact. energy: -2.238 local terms energy: -457.844222 where: bonds (distance) C4'-P energy: -87.960 bonds (distance) P-C4' energy: -80.248 flat angles C4'-P-C4' energy: -93.154 flat angles P-C4'-P energy: -59.587 tors. eta vs tors. theta energy: -136.895 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1386.228733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.228733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.148922 (E_RNA) where: Base-Base interactions energy: -962.517 where: short stacking energy: -432.853 Base-Backbone interact. energy: -1.184 local terms energy: -430.448150 where: bonds (distance) C4'-P energy: -84.131 bonds (distance) P-C4' energy: -73.347 flat angles C4'-P-C4' energy: -99.744 flat angles P-C4'-P energy: -57.543 tors. eta vs tors. theta energy: -115.684 Dist. restrs. and SS energy: 7.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1403.603666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.603666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.787919 (E_RNA) where: Base-Base interactions energy: -958.223 where: short stacking energy: -412.341 Base-Backbone interact. energy: 0.814 local terms energy: -451.379395 where: bonds (distance) C4'-P energy: -78.531 bonds (distance) P-C4' energy: -83.618 flat angles C4'-P-C4' energy: -98.691 flat angles P-C4'-P energy: -65.504 tors. eta vs tors. theta energy: -125.035 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1229.930793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.930793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.720950 (E_RNA) where: Base-Base interactions energy: -831.507 where: short stacking energy: -350.211 Base-Backbone interact. energy: -1.499 local terms energy: -401.714667 where: bonds (distance) C4'-P energy: -87.021 bonds (distance) P-C4' energy: -74.333 flat angles C4'-P-C4' energy: -88.550 flat angles P-C4'-P energy: -53.174 tors. eta vs tors. theta energy: -98.636 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1157.094057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.094057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.687434 (E_RNA) where: Base-Base interactions energy: -754.830 where: short stacking energy: -341.093 Base-Backbone interact. energy: 0.170 local terms energy: -406.026911 where: bonds (distance) C4'-P energy: -70.270 bonds (distance) P-C4' energy: -78.315 flat angles C4'-P-C4' energy: -89.871 flat angles P-C4'-P energy: -65.888 tors. eta vs tors. theta energy: -101.682 Dist. restrs. and SS energy: 3.593 (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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1054.791427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.791427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.306917 (E_RNA) where: Base-Base interactions energy: -667.746 where: short stacking energy: -297.999 Base-Backbone interact. energy: -2.099 local terms energy: -386.462211 where: bonds (distance) C4'-P energy: -72.949 bonds (distance) P-C4' energy: -82.455 flat angles C4'-P-C4' energy: -86.311 flat angles P-C4'-P energy: -58.179 tors. eta vs tors. theta energy: -86.568 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -972.467203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.467203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.486456 (E_RNA) where: Base-Base interactions energy: -631.378 where: short stacking energy: -288.904 Base-Backbone interact. energy: 2.846 local terms energy: -345.954753 where: bonds (distance) C4'-P energy: -72.120 bonds (distance) P-C4' energy: -79.776 flat angles C4'-P-C4' energy: -74.383 flat angles P-C4'-P energy: -45.578 tors. eta vs tors. theta energy: -74.098 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -948.795692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.795692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.027265 (E_RNA) where: Base-Base interactions energy: -602.104 where: short stacking energy: -272.648 Base-Backbone interact. energy: -1.548 local terms energy: -349.375999 where: bonds (distance) C4'-P energy: -73.557 bonds (distance) P-C4' energy: -83.010 flat angles C4'-P-C4' energy: -71.594 flat angles P-C4'-P energy: -47.234 tors. eta vs tors. theta energy: -73.981 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -902.929545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.929545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.574984 (E_RNA) where: Base-Base interactions energy: -589.269 where: short stacking energy: -258.151 Base-Backbone interact. energy: -1.590 local terms energy: -317.716215 where: bonds (distance) C4'-P energy: -73.468 bonds (distance) P-C4' energy: -70.450 flat angles C4'-P-C4' energy: -67.376 flat angles P-C4'-P energy: -49.988 tors. eta vs tors. theta energy: -56.434 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: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -875.544623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.544623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.846407 (E_RNA) where: Base-Base interactions energy: -576.165 where: short stacking energy: -244.220 Base-Backbone interact. energy: -1.303 local terms energy: -306.377978 where: bonds (distance) C4'-P energy: -70.294 bonds (distance) P-C4' energy: -58.571 flat angles C4'-P-C4' energy: -65.863 flat angles P-C4'-P energy: -51.397 tors. eta vs tors. theta energy: -60.253 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1478.878431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.878431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.718328 (E_RNA) where: Base-Base interactions energy: -1012.997 where: short stacking energy: -429.802 Base-Backbone interact. energy: -1.625 local terms energy: -474.096777 where: bonds (distance) C4'-P energy: -95.417 bonds (distance) P-C4' energy: -87.788 flat angles C4'-P-C4' energy: -97.830 flat angles P-C4'-P energy: -65.174 tors. eta vs tors. theta energy: -127.888 Dist. restrs. and SS energy: 9.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1412.116418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.116418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.340270 (E_RNA) where: Base-Base interactions energy: -939.985 where: short stacking energy: -412.220 Base-Backbone interact. energy: -2.141 local terms energy: -476.214155 where: bonds (distance) C4'-P energy: -88.571 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -95.653 flat angles P-C4'-P energy: -69.185 tors. eta vs tors. theta energy: -132.445 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1379.568996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.568996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.173759 (E_RNA) where: Base-Base interactions energy: -939.014 where: short stacking energy: -397.437 Base-Backbone interact. energy: -0.125 local terms energy: -448.035442 where: bonds (distance) C4'-P energy: -86.042 bonds (distance) P-C4' energy: -73.745 flat angles C4'-P-C4' energy: -94.720 flat angles P-C4'-P energy: -64.907 tors. eta vs tors. theta energy: -128.623 Dist. restrs. and SS energy: 7.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1246.388992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.388992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.535725 (E_RNA) where: Base-Base interactions energy: -850.428 where: short stacking energy: -361.161 Base-Backbone interact. energy: -0.029 local terms energy: -398.079380 where: bonds (distance) C4'-P energy: -65.118 bonds (distance) P-C4' energy: -64.680 flat angles C4'-P-C4' energy: -90.692 flat angles P-C4'-P energy: -65.201 tors. eta vs tors. theta energy: -112.388 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: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1133.523857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.523857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.735644 (E_RNA) where: Base-Base interactions energy: -733.860 where: short stacking energy: -307.945 Base-Backbone interact. energy: -2.089 local terms energy: -399.786992 where: bonds (distance) C4'-P energy: -76.717 bonds (distance) P-C4' energy: -86.584 flat angles C4'-P-C4' energy: -84.925 flat angles P-C4'-P energy: -56.591 tors. eta vs tors. theta energy: -94.970 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: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1068.518779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.518779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.116856 (E_RNA) where: Base-Base interactions energy: -686.550 where: short stacking energy: -330.019 Base-Backbone interact. energy: -1.630 local terms energy: -382.937044 where: bonds (distance) C4'-P energy: -73.435 bonds (distance) P-C4' energy: -83.527 flat angles C4'-P-C4' energy: -81.936 flat angles P-C4'-P energy: -46.604 tors. eta vs tors. theta energy: -97.434 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: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -968.651166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.651166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.461709 (E_RNA) where: Base-Base interactions energy: -610.483 where: short stacking energy: -273.329 Base-Backbone interact. energy: 0.062 local terms energy: -361.040690 where: bonds (distance) C4'-P energy: -68.015 bonds (distance) P-C4' energy: -78.620 flat angles C4'-P-C4' energy: -87.006 flat angles P-C4'-P energy: -51.750 tors. eta vs tors. theta energy: -75.649 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -925.961112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.961112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.024370 (E_RNA) where: Base-Base interactions energy: -608.369 where: short stacking energy: -272.455 Base-Backbone interact. energy: 1.456 local terms energy: -324.112026 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -86.879 flat angles C4'-P-C4' energy: -85.822 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -67.592 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -935.396390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.396390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.223892 (E_RNA) where: Base-Base interactions energy: -598.252 where: short stacking energy: -270.539 Base-Backbone interact. energy: -0.949 local terms energy: -339.023048 where: bonds (distance) C4'-P energy: -70.390 bonds (distance) P-C4' energy: -84.805 flat angles C4'-P-C4' energy: -77.852 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -75.865 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: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -913.122056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.122056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.138974 (E_RNA) where: Base-Base interactions energy: -590.282 where: short stacking energy: -258.867 Base-Backbone interact. energy: 0.262 local terms energy: -329.118090 where: bonds (distance) C4'-P energy: -62.338 bonds (distance) P-C4' energy: -75.975 flat angles C4'-P-C4' energy: -73.868 flat angles P-C4'-P energy: -53.144 tors. eta vs tors. theta energy: -63.793 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1504.598857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.598857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.617596 (E_RNA) where: Base-Base interactions energy: -1037.093 where: short stacking energy: -437.573 Base-Backbone interact. energy: -1.918 local terms energy: -473.606688 where: bonds (distance) C4'-P energy: -88.570 bonds (distance) P-C4' energy: -83.471 flat angles C4'-P-C4' energy: -97.120 flat angles P-C4'-P energy: -66.620 tors. eta vs tors. theta energy: -137.826 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1409.230802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.230802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.658701 (E_RNA) where: Base-Base interactions energy: -962.276 where: short stacking energy: -409.168 Base-Backbone interact. energy: -0.160 local terms energy: -452.222335 where: bonds (distance) C4'-P energy: -91.606 bonds (distance) P-C4' energy: -77.030 flat angles C4'-P-C4' energy: -90.528 flat angles P-C4'-P energy: -62.885 tors. eta vs tors. theta energy: -130.174 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1364.482627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.482627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.896627 (E_RNA) where: Base-Base interactions energy: -940.467 where: short stacking energy: -385.585 Base-Backbone interact. energy: 2.027 local terms energy: -433.456578 where: bonds (distance) C4'-P energy: -86.078 bonds (distance) P-C4' energy: -77.672 flat angles C4'-P-C4' energy: -94.584 flat angles P-C4'-P energy: -59.207 tors. eta vs tors. theta energy: -115.915 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1206.707982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.707982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.315137 (E_RNA) where: Base-Base interactions energy: -785.032 where: short stacking energy: -336.123 Base-Backbone interact. energy: -0.921 local terms energy: -423.362020 where: bonds (distance) C4'-P energy: -82.465 bonds (distance) P-C4' energy: -90.772 flat angles C4'-P-C4' energy: -91.307 flat angles P-C4'-P energy: -60.679 tors. eta vs tors. theta energy: -98.138 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: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1103.300817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.300817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.955413 (E_RNA) where: Base-Base interactions energy: -714.199 where: short stacking energy: -319.386 Base-Backbone interact. energy: -0.750 local terms energy: -393.007104 where: bonds (distance) C4'-P energy: -66.253 bonds (distance) P-C4' energy: -89.695 flat angles C4'-P-C4' energy: -84.852 flat angles P-C4'-P energy: -57.597 tors. eta vs tors. theta energy: -94.610 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1036.175616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.175616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.863991 (E_RNA) where: Base-Base interactions energy: -684.574 where: short stacking energy: -306.688 Base-Backbone interact. energy: -0.271 local terms energy: -354.019141 where: bonds (distance) C4'-P energy: -77.523 bonds (distance) P-C4' energy: -70.243 flat angles C4'-P-C4' energy: -81.976 flat angles P-C4'-P energy: -45.271 tors. eta vs tors. theta energy: -79.006 Dist. restrs. and SS energy: 2.688 (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: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -994.160236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.160236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.952879 (E_RNA) where: Base-Base interactions energy: -643.592 where: short stacking energy: -280.250 Base-Backbone interact. energy: -0.397 local terms energy: -350.964185 where: bonds (distance) C4'-P energy: -73.156 bonds (distance) P-C4' energy: -68.632 flat angles C4'-P-C4' energy: -83.274 flat angles P-C4'-P energy: -50.047 tors. eta vs tors. theta energy: -75.856 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: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -957.914514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.914514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.751738 (E_RNA) where: Base-Base interactions energy: -645.085 where: short stacking energy: -290.266 Base-Backbone interact. energy: 1.039 local terms energy: -323.705304 where: bonds (distance) C4'-P energy: -75.339 bonds (distance) P-C4' energy: -62.386 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -62.231 tors. eta vs tors. theta energy: -72.087 Dist. restrs. and SS energy: 9.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -934.610418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.610418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.642771 (E_RNA) where: Base-Base interactions energy: -604.683 where: short stacking energy: -282.134 Base-Backbone interact. energy: 2.566 local terms energy: -333.526385 where: bonds (distance) C4'-P energy: -74.379 bonds (distance) P-C4' energy: -63.022 flat angles C4'-P-C4' energy: -72.531 flat angles P-C4'-P energy: -47.408 tors. eta vs tors. theta energy: -76.186 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: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -919.677045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.677045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.194853 (E_RNA) where: Base-Base interactions energy: -572.144 where: short stacking energy: -238.640 Base-Backbone interact. energy: -3.546 local terms energy: -346.503997 where: bonds (distance) C4'-P energy: -68.251 bonds (distance) P-C4' energy: -86.260 flat angles C4'-P-C4' energy: -71.218 flat angles P-C4'-P energy: -52.326 tors. eta vs tors. theta energy: -68.450 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1497.006118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.006118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.218236 (E_RNA) where: Base-Base interactions energy: -1031.581 where: short stacking energy: -438.106 Base-Backbone interact. energy: -2.047 local terms energy: -473.590764 where: bonds (distance) C4'-P energy: -91.132 bonds (distance) P-C4' energy: -85.363 flat angles C4'-P-C4' energy: -98.640 flat angles P-C4'-P energy: -59.521 tors. eta vs tors. theta energy: -138.934 Dist. restrs. and SS energy: 10.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1426.103094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.103094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.596888 (E_RNA) where: Base-Base interactions energy: -965.955 where: short stacking energy: -420.995 Base-Backbone interact. energy: -1.020 local terms energy: -463.621575 where: bonds (distance) C4'-P energy: -79.418 bonds (distance) P-C4' energy: -89.283 flat angles C4'-P-C4' energy: -95.442 flat angles P-C4'-P energy: -66.635 tors. eta vs tors. theta energy: -132.843 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1363.250162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.250162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.335607 (E_RNA) where: Base-Base interactions energy: -938.285 where: short stacking energy: -381.302 Base-Backbone interact. energy: 0.327 local terms energy: -430.377393 where: bonds (distance) C4'-P energy: -90.238 bonds (distance) P-C4' energy: -84.082 flat angles C4'-P-C4' energy: -93.613 flat angles P-C4'-P energy: -47.918 tors. eta vs tors. theta energy: -114.527 Dist. restrs. and SS energy: 5.085 (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: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1175.652893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.652893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.163755 (E_RNA) where: Base-Base interactions energy: -776.683 where: short stacking energy: -332.449 Base-Backbone interact. energy: -0.127 local terms energy: -402.353401 where: bonds (distance) C4'-P energy: -75.952 bonds (distance) P-C4' energy: -84.439 flat angles C4'-P-C4' energy: -89.414 flat angles P-C4'-P energy: -48.368 tors. eta vs tors. theta energy: -104.180 Dist. restrs. and SS energy: 3.511 (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: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1170.471124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.471124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.773422 (E_RNA) where: Base-Base interactions energy: -778.347 where: short stacking energy: -341.083 Base-Backbone interact. energy: 0.230 local terms energy: -397.656463 where: bonds (distance) C4'-P energy: -75.954 bonds (distance) P-C4' energy: -73.508 flat angles C4'-P-C4' energy: -89.847 flat angles P-C4'-P energy: -63.892 tors. eta vs tors. theta energy: -94.455 Dist. restrs. and SS energy: 5.302 (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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1055.383400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.383400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.987066 (E_RNA) where: Base-Base interactions energy: -681.436 where: short stacking energy: -302.003 Base-Backbone interact. energy: -0.830 local terms energy: -375.720489 where: bonds (distance) C4'-P energy: -80.881 bonds (distance) P-C4' energy: -85.724 flat angles C4'-P-C4' energy: -78.036 flat angles P-C4'-P energy: -54.479 tors. eta vs tors. theta energy: -76.601 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -983.107694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.107694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.965714 (E_RNA) where: Base-Base interactions energy: -606.361 where: short stacking energy: -288.611 Base-Backbone interact. energy: -0.769 local terms energy: -378.835783 where: bonds (distance) C4'-P energy: -80.694 bonds (distance) P-C4' energy: -81.445 flat angles C4'-P-C4' energy: -88.490 flat angles P-C4'-P energy: -55.635 tors. eta vs tors. theta energy: -72.572 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: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -931.538961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.538961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.943590 (E_RNA) where: Base-Base interactions energy: -632.103 where: short stacking energy: -266.549 Base-Backbone interact. energy: -1.225 local terms energy: -305.615443 where: bonds (distance) C4'-P energy: -68.953 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -76.688 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -68.323 Dist. restrs. and SS energy: 7.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -963.661756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.661756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.834062 (E_RNA) where: Base-Base interactions energy: -629.320 where: short stacking energy: -285.092 Base-Backbone interact. energy: -1.808 local terms energy: -335.706281 where: bonds (distance) C4'-P energy: -67.232 bonds (distance) P-C4' energy: -69.401 flat angles C4'-P-C4' energy: -82.776 flat angles P-C4'-P energy: -42.296 tors. eta vs tors. theta energy: -74.001 Dist. restrs. and SS energy: 3.172 (S_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: 89 Temperature: 1.350000 Total energy: -919.965557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.965557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.620204 (E_RNA) where: Base-Base interactions energy: -579.599 where: short stacking energy: -260.573 Base-Backbone interact. energy: -0.851 local terms energy: -342.169692 where: bonds (distance) C4'-P energy: -67.789 bonds (distance) P-C4' energy: -69.878 flat angles C4'-P-C4' energy: -81.242 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -80.174 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1460.561366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.561366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.297386 (E_RNA) where: Base-Base interactions energy: -999.402 where: short stacking energy: -426.267 Base-Backbone interact. energy: -2.062 local terms energy: -465.833301 where: bonds (distance) C4'-P energy: -86.670 bonds (distance) P-C4' energy: -94.149 flat angles C4'-P-C4' energy: -96.752 flat angles P-C4'-P energy: -59.565 tors. eta vs tors. theta energy: -128.697 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1431.292491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.292491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.591874 (E_RNA) where: Base-Base interactions energy: -965.447 where: short stacking energy: -427.942 Base-Backbone interact. energy: 1.548 local terms energy: -472.692660 where: bonds (distance) C4'-P energy: -94.460 bonds (distance) P-C4' energy: -85.032 flat angles C4'-P-C4' energy: -90.372 flat angles P-C4'-P energy: -70.138 tors. eta vs tors. theta energy: -132.691 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1394.429995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.429995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.814606 (E_RNA) where: Base-Base interactions energy: -948.094 where: short stacking energy: -407.457 Base-Backbone interact. energy: 1.171 local terms energy: -453.891740 where: bonds (distance) C4'-P energy: -81.436 bonds (distance) P-C4' energy: -91.241 flat angles C4'-P-C4' energy: -95.871 flat angles P-C4'-P energy: -56.872 tors. eta vs tors. theta energy: -128.472 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1217.418355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.418355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.957192 (E_RNA) where: Base-Base interactions energy: -796.830 where: short stacking energy: -352.099 Base-Backbone interact. energy: -1.717 local terms energy: -420.410135 where: bonds (distance) C4'-P energy: -86.610 bonds (distance) P-C4' energy: -74.746 flat angles C4'-P-C4' energy: -94.003 flat angles P-C4'-P energy: -57.634 tors. eta vs tors. theta energy: -107.416 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1116.260058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.260058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.483958 (E_RNA) where: Base-Base interactions energy: -758.689 where: short stacking energy: -336.836 Base-Backbone interact. energy: -3.652 local terms energy: -362.142441 where: bonds (distance) C4'-P energy: -65.656 bonds (distance) P-C4' energy: -62.938 flat angles C4'-P-C4' energy: -81.372 flat angles P-C4'-P energy: -50.797 tors. eta vs tors. theta energy: -101.380 Dist. restrs. and SS energy: 8.224 (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: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1115.435019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.435019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.758629 (E_RNA) where: Base-Base interactions energy: -718.774 where: short stacking energy: -315.334 Base-Backbone interact. energy: -1.307 local terms energy: -397.677875 where: bonds (distance) C4'-P energy: -77.463 bonds (distance) P-C4' energy: -72.206 flat angles C4'-P-C4' energy: -85.645 flat angles P-C4'-P energy: -64.770 tors. eta vs tors. theta energy: -97.594 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: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -988.541213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.541213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.121920 (E_RNA) where: Base-Base interactions energy: -642.461 where: short stacking energy: -295.112 Base-Backbone interact. energy: -1.528 local terms energy: -345.132581 where: bonds (distance) C4'-P energy: -72.232 bonds (distance) P-C4' energy: -70.561 flat angles C4'-P-C4' energy: -89.250 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -74.982 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -963.554773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.554773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.649021 (E_RNA) where: Base-Base interactions energy: -641.789 where: short stacking energy: -280.185 Base-Backbone interact. energy: -0.356 local terms energy: -326.503759 where: bonds (distance) C4'-P energy: -79.875 bonds (distance) P-C4' energy: -64.626 flat angles C4'-P-C4' energy: -78.004 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -72.254 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -938.700878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.700878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.045733 (E_RNA) where: Base-Base interactions energy: -621.856 where: short stacking energy: -284.165 Base-Backbone interact. energy: 3.977 local terms energy: -322.166714 where: bonds (distance) C4'-P energy: -68.890 bonds (distance) P-C4' energy: -72.067 flat angles C4'-P-C4' energy: -63.968 flat angles P-C4'-P energy: -51.089 tors. eta vs tors. theta energy: -66.152 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: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -908.628627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.628627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.273118 (E_RNA) where: Base-Base interactions energy: -578.953 where: short stacking energy: -254.780 Base-Backbone interact. energy: 6.986 local terms energy: -338.305377 where: bonds (distance) C4'-P energy: -75.653 bonds (distance) P-C4' energy: -74.392 flat angles C4'-P-C4' energy: -69.085 flat angles P-C4'-P energy: -50.162 tors. eta vs tors. theta energy: -69.012 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1470.559239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.559239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.550996 (E_RNA) where: Base-Base interactions energy: -1026.225 where: short stacking energy: -419.190 Base-Backbone interact. energy: 0.572 local terms energy: -450.898310 where: bonds (distance) C4'-P energy: -91.353 bonds (distance) P-C4' energy: -81.235 flat angles C4'-P-C4' energy: -98.684 flat angles P-C4'-P energy: -56.818 tors. eta vs tors. theta energy: -122.808 Dist. restrs. and SS energy: 5.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1437.557903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.557903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.494715 (E_RNA) where: Base-Base interactions energy: -980.375 where: short stacking energy: -419.801 Base-Backbone interact. energy: -2.335 local terms energy: -459.785105 where: bonds (distance) C4'-P energy: -87.069 bonds (distance) P-C4' energy: -78.460 flat angles C4'-P-C4' energy: -107.536 flat angles P-C4'-P energy: -57.231 tors. eta vs tors. theta energy: -129.488 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1374.768683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.768683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.962783 (E_RNA) where: Base-Base interactions energy: -952.266 where: short stacking energy: -392.117 Base-Backbone interact. energy: -2.093 local terms energy: -426.604305 where: bonds (distance) C4'-P energy: -83.855 bonds (distance) P-C4' energy: -79.765 flat angles C4'-P-C4' energy: -89.950 flat angles P-C4'-P energy: -47.719 tors. eta vs tors. theta energy: -125.315 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1198.900562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.900562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.820970 (E_RNA) where: Base-Base interactions energy: -791.864 where: short stacking energy: -345.622 Base-Backbone interact. energy: -4.503 local terms energy: -404.453422 where: bonds (distance) C4'-P energy: -84.601 bonds (distance) P-C4' energy: -74.217 flat angles C4'-P-C4' energy: -81.531 flat angles P-C4'-P energy: -53.146 tors. eta vs tors. theta energy: -110.958 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1129.197265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.197265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.271635 (E_RNA) where: Base-Base interactions energy: -737.795 where: short stacking energy: -333.936 Base-Backbone interact. energy: -1.791 local terms energy: -394.684915 where: bonds (distance) C4'-P energy: -75.446 bonds (distance) P-C4' energy: -83.587 flat angles C4'-P-C4' energy: -88.747 flat angles P-C4'-P energy: -55.362 tors. eta vs tors. theta energy: -91.543 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1071.375218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.375218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.391074 (E_RNA) where: Base-Base interactions energy: -735.334 where: short stacking energy: -305.289 Base-Backbone interact. energy: -3.156 local terms energy: -334.901137 where: bonds (distance) C4'-P energy: -61.865 bonds (distance) P-C4' energy: -63.378 flat angles C4'-P-C4' energy: -84.941 flat angles P-C4'-P energy: -45.380 tors. eta vs tors. theta energy: -79.337 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: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -981.369920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.369920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.616832 (E_RNA) where: Base-Base interactions energy: -637.420 where: short stacking energy: -287.759 Base-Backbone interact. energy: 1.327 local terms energy: -346.523920 where: bonds (distance) C4'-P energy: -71.448 bonds (distance) P-C4' energy: -83.877 flat angles C4'-P-C4' energy: -67.037 flat angles P-C4'-P energy: -49.975 tors. eta vs tors. theta energy: -74.186 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -999.523651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.523651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.797811 (E_RNA) where: Base-Base interactions energy: -651.082 where: short stacking energy: -285.396 Base-Backbone interact. energy: 0.417 local terms energy: -350.132786 where: bonds (distance) C4'-P energy: -69.871 bonds (distance) P-C4' energy: -76.874 flat angles C4'-P-C4' energy: -82.571 flat angles P-C4'-P energy: -48.034 tors. eta vs tors. theta energy: -72.783 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: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -955.916599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.916599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.586266 (E_RNA) where: Base-Base interactions energy: -623.929 where: short stacking energy: -245.975 Base-Backbone interact. energy: -0.653 local terms energy: -334.003782 where: bonds (distance) C4'-P energy: -65.376 bonds (distance) P-C4' energy: -76.193 flat angles C4'-P-C4' energy: -74.120 flat angles P-C4'-P energy: -51.838 tors. eta vs tors. theta energy: -66.477 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: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -862.767023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.767023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.987679 (E_RNA) where: Base-Base interactions energy: -569.343 where: short stacking energy: -245.166 Base-Backbone interact. energy: 1.505 local terms energy: -299.149680 where: bonds (distance) C4'-P energy: -63.291 bonds (distance) P-C4' energy: -66.256 flat angles C4'-P-C4' energy: -69.434 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -62.826 Dist. restrs. and SS energy: 4.221 (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: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1428.098149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.098149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.602915 (E_RNA) where: Base-Base interactions energy: -985.327 where: short stacking energy: -426.842 Base-Backbone interact. energy: 0.016 local terms energy: -448.292196 where: bonds (distance) C4'-P energy: -80.467 bonds (distance) P-C4' energy: -87.812 flat angles C4'-P-C4' energy: -98.538 flat angles P-C4'-P energy: -62.363 tors. eta vs tors. theta energy: -119.113 Dist. restrs. and SS energy: 5.505 (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: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1401.221352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.221352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.546588 (E_RNA) where: Base-Base interactions energy: -961.322 where: short stacking energy: -409.171 Base-Backbone interact. energy: 0.329 local terms energy: -444.553020 where: bonds (distance) C4'-P energy: -81.087 bonds (distance) P-C4' energy: -87.270 flat angles C4'-P-C4' energy: -78.489 flat angles P-C4'-P energy: -66.232 tors. eta vs tors. theta energy: -131.475 Dist. restrs. and SS energy: 4.325 (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: 92 Temperature: 1.000000 Total energy: -1388.220361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.220361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.231846 (E_RNA) where: Base-Base interactions energy: -945.560 where: short stacking energy: -397.064 Base-Backbone interact. energy: -4.119 local terms energy: -445.553134 where: bonds (distance) C4'-P energy: -83.152 bonds (distance) P-C4' energy: -89.322 flat angles C4'-P-C4' energy: -92.499 flat angles P-C4'-P energy: -63.628 tors. eta vs tors. theta energy: -116.952 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1237.578353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.578353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.465077 (E_RNA) where: Base-Base interactions energy: -845.104 where: short stacking energy: -367.749 Base-Backbone interact. energy: -0.449 local terms energy: -394.911905 where: bonds (distance) C4'-P energy: -75.125 bonds (distance) P-C4' energy: -65.126 flat angles C4'-P-C4' energy: -91.608 flat angles P-C4'-P energy: -55.837 tors. eta vs tors. theta energy: -107.216 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: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1155.129171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.129171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.677659 (E_RNA) where: Base-Base interactions energy: -786.491 where: short stacking energy: -356.743 Base-Backbone interact. energy: -0.782 local terms energy: -368.404630 where: bonds (distance) C4'-P energy: -59.781 bonds (distance) P-C4' energy: -73.501 flat angles C4'-P-C4' energy: -79.652 flat angles P-C4'-P energy: -56.476 tors. eta vs tors. theta energy: -98.995 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: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1050.605878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.605878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.790879 (E_RNA) where: Base-Base interactions energy: -688.256 where: short stacking energy: -303.647 Base-Backbone interact. energy: -0.734 local terms energy: -369.800383 where: bonds (distance) C4'-P energy: -73.591 bonds (distance) P-C4' energy: -69.485 flat angles C4'-P-C4' energy: -87.559 flat angles P-C4'-P energy: -53.438 tors. eta vs tors. theta energy: -85.727 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -993.653650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.653650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.541215 (E_RNA) where: Base-Base interactions energy: -653.152 where: short stacking energy: -301.226 Base-Backbone interact. energy: -0.843 local terms energy: -340.546041 where: bonds (distance) C4'-P energy: -61.524 bonds (distance) P-C4' energy: -63.818 flat angles C4'-P-C4' energy: -77.585 flat angles P-C4'-P energy: -54.958 tors. eta vs tors. theta energy: -82.661 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -951.012501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.012501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.070047 (E_RNA) where: Base-Base interactions energy: -609.708 where: short stacking energy: -267.997 Base-Backbone interact. energy: -1.076 local terms energy: -341.286357 where: bonds (distance) C4'-P energy: -86.683 bonds (distance) P-C4' energy: -62.706 flat angles C4'-P-C4' energy: -76.098 flat angles P-C4'-P energy: -49.055 tors. eta vs tors. theta energy: -66.744 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: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -979.765800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.765800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.643074 (E_RNA) where: Base-Base interactions energy: -660.150 where: short stacking energy: -302.523 Base-Backbone interact. energy: -4.681 local terms energy: -319.812214 where: bonds (distance) C4'-P energy: -67.574 bonds (distance) P-C4' energy: -60.118 flat angles C4'-P-C4' energy: -76.059 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -77.613 Dist. restrs. and SS energy: 4.877 (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: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -882.291844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.291844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.401459 (E_RNA) where: Base-Base interactions energy: -574.114 where: short stacking energy: -258.344 Base-Backbone interact. energy: -1.984 local terms energy: -308.303744 where: bonds (distance) C4'-P energy: -55.206 bonds (distance) P-C4' energy: -71.612 flat angles C4'-P-C4' energy: -73.253 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -64.527 Dist. restrs. and SS energy: 2.110 (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: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1452.490108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.490108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.920314 (E_RNA) where: Base-Base interactions energy: -998.431 where: short stacking energy: -427.483 Base-Backbone interact. energy: -2.157 local terms energy: -457.331962 where: bonds (distance) C4'-P energy: -71.367 bonds (distance) P-C4' energy: -84.988 flat angles C4'-P-C4' energy: -97.563 flat angles P-C4'-P energy: -67.819 tors. eta vs tors. theta energy: -135.595 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1415.031818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.031818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.405731 (E_RNA) where: Base-Base interactions energy: -954.110 where: short stacking energy: -414.774 Base-Backbone interact. energy: -0.671 local terms energy: -464.624476 where: bonds (distance) C4'-P energy: -86.385 bonds (distance) P-C4' energy: -86.275 flat angles C4'-P-C4' energy: -101.284 flat angles P-C4'-P energy: -64.845 tors. eta vs tors. theta energy: -125.836 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: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1346.277316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.277316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.345042 (E_RNA) where: Base-Base interactions energy: -910.152 where: short stacking energy: -391.262 Base-Backbone interact. energy: 1.256 local terms energy: -444.449060 where: bonds (distance) C4'-P energy: -81.023 bonds (distance) P-C4' energy: -87.819 flat angles C4'-P-C4' energy: -92.315 flat angles P-C4'-P energy: -68.188 tors. eta vs tors. theta energy: -115.104 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1245.676949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.676949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.395694 (E_RNA) where: Base-Base interactions energy: -833.584 where: short stacking energy: -340.684 Base-Backbone interact. energy: -0.757 local terms energy: -414.054209 where: bonds (distance) C4'-P energy: -78.707 bonds (distance) P-C4' energy: -80.733 flat angles C4'-P-C4' energy: -92.873 flat angles P-C4'-P energy: -64.191 tors. eta vs tors. theta energy: -97.550 Dist. restrs. and SS energy: 2.719 (S_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: 93 Temperature: 1.100000 Total energy: -1116.814036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.814036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.096726 (E_RNA) where: Base-Base interactions energy: -747.175 where: short stacking energy: -357.086 Base-Backbone interact. energy: -0.066 local terms energy: -370.854779 where: bonds (distance) C4'-P energy: -76.979 bonds (distance) P-C4' energy: -71.410 flat angles C4'-P-C4' energy: -80.407 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -96.804 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1008.519961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.519961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.393132 (E_RNA) where: Base-Base interactions energy: -654.857 where: short stacking energy: -310.923 Base-Backbone interact. energy: -4.918 local terms energy: -349.617414 where: bonds (distance) C4'-P energy: -78.243 bonds (distance) P-C4' energy: -74.554 flat angles C4'-P-C4' energy: -77.975 flat angles P-C4'-P energy: -50.789 tors. eta vs tors. theta energy: -68.057 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: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -997.811954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.811954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.728435 (E_RNA) where: Base-Base interactions energy: -643.649 where: short stacking energy: -287.886 Base-Backbone interact. energy: -0.465 local terms energy: -357.614685 where: bonds (distance) C4'-P energy: -65.826 bonds (distance) P-C4' energy: -80.265 flat angles C4'-P-C4' energy: -84.075 flat angles P-C4'-P energy: -50.206 tors. eta vs tors. theta energy: -77.243 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. 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: -963.377046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.377046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.151677 (E_RNA) where: Base-Base interactions energy: -604.211 where: short stacking energy: -272.950 Base-Backbone interact. energy: 0.281 local terms energy: -361.221792 where: bonds (distance) C4'-P energy: -81.845 bonds (distance) P-C4' energy: -72.548 flat angles C4'-P-C4' energy: -93.067 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -78.432 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: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -944.098650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.098650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.921846 (E_RNA) where: Base-Base interactions energy: -613.231 where: short stacking energy: -273.264 Base-Backbone interact. energy: -2.093 local terms energy: -332.597536 where: bonds (distance) C4'-P energy: -62.010 bonds (distance) P-C4' energy: -73.947 flat angles C4'-P-C4' energy: -91.132 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -67.235 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -867.454861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.454861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.496068 (E_RNA) where: Base-Base interactions energy: -583.144 where: short stacking energy: -253.719 Base-Backbone interact. energy: -3.053 local terms energy: -285.298937 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -76.811 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -63.463 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1459.061009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.061009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.555969 (E_RNA) where: Base-Base interactions energy: -1004.968 where: short stacking energy: -435.049 Base-Backbone interact. energy: -2.286 local terms energy: -456.302497 where: bonds (distance) C4'-P energy: -73.864 bonds (distance) P-C4' energy: -88.940 flat angles C4'-P-C4' energy: -97.432 flat angles P-C4'-P energy: -62.707 tors. eta vs tors. theta energy: -133.359 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1377.274417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.274417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.555100 (E_RNA) where: Base-Base interactions energy: -944.822 where: short stacking energy: -421.733 Base-Backbone interact. energy: 0.434 local terms energy: -439.166505 where: bonds (distance) C4'-P energy: -74.402 bonds (distance) P-C4' energy: -70.748 flat angles C4'-P-C4' energy: -97.964 flat angles P-C4'-P energy: -63.375 tors. eta vs tors. theta energy: -132.677 Dist. restrs. and SS energy: 6.281 (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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1361.213031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.213031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.159880 (E_RNA) where: Base-Base interactions energy: -944.084 where: short stacking energy: -395.110 Base-Backbone interact. energy: -1.511 local terms energy: -422.565389 where: bonds (distance) C4'-P energy: -58.926 bonds (distance) P-C4' energy: -87.282 flat angles C4'-P-C4' energy: -97.159 flat angles P-C4'-P energy: -63.014 tors. eta vs tors. theta energy: -116.184 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1223.602080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.602080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.277202 (E_RNA) where: Base-Base interactions energy: -810.754 where: short stacking energy: -351.328 Base-Backbone interact. energy: 3.402 local terms energy: -417.924549 where: bonds (distance) C4'-P energy: -69.862 bonds (distance) P-C4' energy: -86.356 flat angles C4'-P-C4' energy: -92.355 flat angles P-C4'-P energy: -63.390 tors. eta vs tors. theta energy: -105.961 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1144.634188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.634188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.160100 (E_RNA) where: Base-Base interactions energy: -758.155 where: short stacking energy: -324.040 Base-Backbone interact. energy: -3.692 local terms energy: -383.313355 where: bonds (distance) C4'-P energy: -71.638 bonds (distance) P-C4' energy: -75.988 flat angles C4'-P-C4' energy: -84.494 flat angles P-C4'-P energy: -63.071 tors. eta vs tors. theta energy: -88.122 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: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1041.600501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.600501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.421264 (E_RNA) where: Base-Base interactions energy: -651.202 where: short stacking energy: -300.779 Base-Backbone interact. energy: -3.202 local terms energy: -388.017373 where: bonds (distance) C4'-P energy: -84.786 bonds (distance) P-C4' energy: -78.572 flat angles C4'-P-C4' energy: -84.595 flat angles P-C4'-P energy: -56.347 tors. eta vs tors. theta energy: -83.718 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: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -974.994523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.994523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.547685 (E_RNA) where: Base-Base interactions energy: -611.869 where: short stacking energy: -279.513 Base-Backbone interact. energy: 0.715 local terms energy: -364.393452 where: bonds (distance) C4'-P energy: -76.738 bonds (distance) P-C4' energy: -69.695 flat angles C4'-P-C4' energy: -87.854 flat angles P-C4'-P energy: -53.018 tors. eta vs tors. theta energy: -77.089 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -949.436268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.436268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.778000 (E_RNA) where: Base-Base interactions energy: -620.484 where: short stacking energy: -284.410 Base-Backbone interact. energy: 0.171 local terms energy: -333.465082 where: bonds (distance) C4'-P energy: -69.304 bonds (distance) P-C4' energy: -64.372 flat angles C4'-P-C4' energy: -79.031 flat angles P-C4'-P energy: -42.304 tors. eta vs tors. theta energy: -78.455 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: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -900.803088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.803088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.573622 (E_RNA) where: Base-Base interactions energy: -589.969 where: short stacking energy: -254.422 Base-Backbone interact. energy: 0.355 local terms energy: -315.959569 where: bonds (distance) C4'-P energy: -79.758 bonds (distance) P-C4' energy: -64.233 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -73.113 Dist. restrs. and SS energy: 4.771 (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: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -893.014967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.014967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.760730 (E_RNA) where: Base-Base interactions energy: -576.202 where: short stacking energy: -241.878 Base-Backbone interact. energy: 1.035 local terms energy: -321.593991 where: bonds (distance) C4'-P energy: -66.102 bonds (distance) P-C4' energy: -74.002 flat angles C4'-P-C4' energy: -70.019 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -62.618 Dist. restrs. and SS energy: 3.746 (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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1472.447484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.447484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.072466 (E_RNA) where: Base-Base interactions energy: -1023.302 where: short stacking energy: -426.258 Base-Backbone interact. energy: -1.561 local terms energy: -453.209220 where: bonds (distance) C4'-P energy: -83.671 bonds (distance) P-C4' energy: -80.538 flat angles C4'-P-C4' energy: -96.028 flat angles P-C4'-P energy: -70.344 tors. eta vs tors. theta energy: -122.628 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1388.529591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.529591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.999052 (E_RNA) where: Base-Base interactions energy: -964.016 where: short stacking energy: -392.779 Base-Backbone interact. energy: 1.313 local terms energy: -430.296390 where: bonds (distance) C4'-P energy: -86.837 bonds (distance) P-C4' energy: -79.867 flat angles C4'-P-C4' energy: -91.464 flat angles P-C4'-P energy: -58.143 tors. eta vs tors. theta energy: -113.985 Dist. restrs. and SS energy: 4.469 (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: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1362.669431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.669431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.103116 (E_RNA) where: Base-Base interactions energy: -933.410 where: short stacking energy: -402.313 Base-Backbone interact. energy: 0.241 local terms energy: -433.934068 where: bonds (distance) C4'-P energy: -66.646 bonds (distance) P-C4' energy: -72.959 flat angles C4'-P-C4' energy: -99.810 flat angles P-C4'-P energy: -58.824 tors. eta vs tors. theta energy: -135.694 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: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1282.448055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.448055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.677900 (E_RNA) where: Base-Base interactions energy: -869.527 where: short stacking energy: -342.053 Base-Backbone interact. energy: -2.896 local terms energy: -412.254424 where: bonds (distance) C4'-P energy: -72.886 bonds (distance) P-C4' energy: -95.357 flat angles C4'-P-C4' energy: -83.356 flat angles P-C4'-P energy: -57.108 tors. eta vs tors. theta energy: -103.547 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1158.251544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.251544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.717419 (E_RNA) where: Base-Base interactions energy: -772.251 where: short stacking energy: -331.622 Base-Backbone interact. energy: -2.344 local terms energy: -384.122890 where: bonds (distance) C4'-P energy: -78.152 bonds (distance) P-C4' energy: -80.847 flat angles C4'-P-C4' energy: -79.573 flat angles P-C4'-P energy: -52.073 tors. eta vs tors. theta energy: -93.477 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: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1027.857210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.857210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.082491 (E_RNA) where: Base-Base interactions energy: -662.053 where: short stacking energy: -295.910 Base-Backbone interact. energy: 1.618 local terms energy: -368.647130 where: bonds (distance) C4'-P energy: -69.326 bonds (distance) P-C4' energy: -76.903 flat angles C4'-P-C4' energy: -88.910 flat angles P-C4'-P energy: -46.142 tors. eta vs tors. theta energy: -87.365 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: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -990.089728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.089728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.765306 (E_RNA) where: Base-Base interactions energy: -628.391 where: short stacking energy: -291.466 Base-Backbone interact. energy: -4.609 local terms energy: -357.765845 where: bonds (distance) C4'-P energy: -71.351 bonds (distance) P-C4' energy: -84.875 flat angles C4'-P-C4' energy: -70.866 flat angles P-C4'-P energy: -49.679 tors. eta vs tors. theta energy: -80.995 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: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -985.143797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.143797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.428522 (E_RNA) where: Base-Base interactions energy: -652.934 where: short stacking energy: -280.584 Base-Backbone interact. energy: -2.115 local terms energy: -332.379797 where: bonds (distance) C4'-P energy: -66.142 bonds (distance) P-C4' energy: -74.098 flat angles C4'-P-C4' energy: -72.430 flat angles P-C4'-P energy: -51.316 tors. eta vs tors. theta energy: -68.394 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -922.911751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.911751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.186084 (E_RNA) where: Base-Base interactions energy: -600.668 where: short stacking energy: -279.313 Base-Backbone interact. energy: -2.239 local terms energy: -329.279065 where: bonds (distance) C4'-P energy: -80.604 bonds (distance) P-C4' energy: -63.251 flat angles C4'-P-C4' energy: -78.505 flat angles P-C4'-P energy: -52.889 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -875.618701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.618701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.963984 (E_RNA) where: Base-Base interactions energy: -581.727 where: short stacking energy: -251.790 Base-Backbone interact. energy: 5.239 local terms energy: -301.475491 where: bonds (distance) C4'-P energy: -72.316 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -62.560 flat angles P-C4'-P energy: -49.693 tors. eta vs tors. theta energy: -64.840 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: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1489.304875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.304875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.289521 (E_RNA) where: Base-Base interactions energy: -1018.935 where: short stacking energy: -413.757 Base-Backbone interact. energy: -1.877 local terms energy: -471.477771 where: bonds (distance) C4'-P energy: -82.787 bonds (distance) P-C4' energy: -96.957 flat angles C4'-P-C4' energy: -97.548 flat angles P-C4'-P energy: -63.237 tors. eta vs tors. theta energy: -130.949 Dist. restrs. and SS energy: 2.985 (S_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: 96 Temperature: 0.950000 Total energy: -1409.051054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.051054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.077927 (E_RNA) where: Base-Base interactions energy: -975.094 where: short stacking energy: -412.605 Base-Backbone interact. energy: -1.342 local terms energy: -436.641944 where: bonds (distance) C4'-P energy: -80.959 bonds (distance) P-C4' energy: -82.090 flat angles C4'-P-C4' energy: -100.932 flat angles P-C4'-P energy: -56.038 tors. eta vs tors. theta energy: -116.623 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1371.446985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.446985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.124268 (E_RNA) where: Base-Base interactions energy: -951.805 where: short stacking energy: -376.589 Base-Backbone interact. energy: 0.015 local terms energy: -424.334838 where: bonds (distance) C4'-P energy: -70.864 bonds (distance) P-C4' energy: -87.070 flat angles C4'-P-C4' energy: -89.249 flat angles P-C4'-P energy: -64.645 tors. eta vs tors. theta energy: -112.506 Dist. restrs. and SS energy: 4.677 (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: 96 Temperature: 1.050000 Total energy: -1240.254612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.254612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.054434 (E_RNA) where: Base-Base interactions energy: -835.190 where: short stacking energy: -343.040 Base-Backbone interact. energy: -1.343 local terms energy: -405.520973 where: bonds (distance) C4'-P energy: -85.581 bonds (distance) P-C4' energy: -87.814 flat angles C4'-P-C4' energy: -77.082 flat angles P-C4'-P energy: -53.174 tors. eta vs tors. theta energy: -101.870 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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1132.314669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.314669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.315107 (E_RNA) where: Base-Base interactions energy: -734.158 where: short stacking energy: -322.435 Base-Backbone interact. energy: -2.572 local terms energy: -396.585145 where: bonds (distance) C4'-P energy: -75.091 bonds (distance) P-C4' energy: -84.701 flat angles C4'-P-C4' energy: -96.072 flat angles P-C4'-P energy: -48.191 tors. eta vs tors. theta energy: -92.530 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: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1040.251853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.251853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.532148 (E_RNA) where: Base-Base interactions energy: -666.253 where: short stacking energy: -313.259 Base-Backbone interact. energy: -0.886 local terms energy: -374.392676 where: bonds (distance) C4'-P energy: -71.929 bonds (distance) P-C4' energy: -90.641 flat angles C4'-P-C4' energy: -71.980 flat angles P-C4'-P energy: -59.028 tors. eta vs tors. theta energy: -80.814 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: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1010.982479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.982479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.222175 (E_RNA) where: Base-Base interactions energy: -668.734 where: short stacking energy: -290.980 Base-Backbone interact. energy: 0.793 local terms energy: -344.281097 where: bonds (distance) C4'-P energy: -74.754 bonds (distance) P-C4' energy: -75.990 flat angles C4'-P-C4' energy: -71.740 flat angles P-C4'-P energy: -44.348 tors. eta vs tors. theta energy: -77.450 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -988.498612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.498612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.259097 (E_RNA) where: Base-Base interactions energy: -632.312 where: short stacking energy: -280.899 Base-Backbone interact. energy: -0.239 local terms energy: -356.708237 where: bonds (distance) C4'-P energy: -66.888 bonds (distance) P-C4' energy: -72.368 flat angles C4'-P-C4' energy: -77.138 flat angles P-C4'-P energy: -56.980 tors. eta vs tors. theta energy: -83.335 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: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -955.391199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.391199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.136669 (E_RNA) where: Base-Base interactions energy: -635.663 where: short stacking energy: -268.107 Base-Backbone interact. energy: -0.073 local terms energy: -324.401128 where: bonds (distance) C4'-P energy: -67.361 bonds (distance) P-C4' energy: -68.131 flat angles C4'-P-C4' energy: -65.524 flat angles P-C4'-P energy: -43.998 tors. eta vs tors. theta energy: -79.387 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -916.014539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.014539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.720373 (E_RNA) where: Base-Base interactions energy: -590.117 where: short stacking energy: -252.113 Base-Backbone interact. energy: -1.589 local terms energy: -327.014504 where: bonds (distance) C4'-P energy: -68.217 bonds (distance) P-C4' energy: -74.187 flat angles C4'-P-C4' energy: -69.113 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -71.819 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1486.583593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.583593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.983588 (E_RNA) where: Base-Base interactions energy: -1038.190 where: short stacking energy: -418.305 Base-Backbone interact. energy: -2.718 local terms energy: -449.075067 where: bonds (distance) C4'-P energy: -85.893 bonds (distance) P-C4' energy: -76.629 flat angles C4'-P-C4' energy: -98.395 flat angles P-C4'-P energy: -60.582 tors. eta vs tors. theta energy: -127.576 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: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1401.098605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.098605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.708471 (E_RNA) where: Base-Base interactions energy: -957.161 where: short stacking energy: -400.124 Base-Backbone interact. energy: -0.310 local terms energy: -449.238103 where: bonds (distance) C4'-P energy: -86.237 bonds (distance) P-C4' energy: -75.220 flat angles C4'-P-C4' energy: -100.030 flat angles P-C4'-P energy: -64.149 tors. eta vs tors. theta energy: -123.603 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1376.336845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.336845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.346186 (E_RNA) where: Base-Base interactions energy: -924.810 where: short stacking energy: -408.311 Base-Backbone interact. energy: -1.612 local terms energy: -455.924310 where: bonds (distance) C4'-P energy: -84.258 bonds (distance) P-C4' energy: -83.675 flat angles C4'-P-C4' energy: -99.330 flat angles P-C4'-P energy: -63.569 tors. eta vs tors. theta energy: -125.093 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1222.171554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.171554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.285630 (E_RNA) where: Base-Base interactions energy: -802.834 where: short stacking energy: -367.907 Base-Backbone interact. energy: -1.527 local terms energy: -418.924342 where: bonds (distance) C4'-P energy: -75.266 bonds (distance) P-C4' energy: -81.511 flat angles C4'-P-C4' energy: -84.037 flat angles P-C4'-P energy: -67.361 tors. eta vs tors. theta energy: -110.750 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1134.787513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.787513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.459567 (E_RNA) where: Base-Base interactions energy: -757.684 where: short stacking energy: -332.178 Base-Backbone interact. energy: 2.101 local terms energy: -379.876538 where: bonds (distance) C4'-P energy: -77.737 bonds (distance) P-C4' energy: -81.994 flat angles C4'-P-C4' energy: -81.159 flat angles P-C4'-P energy: -58.096 tors. eta vs tors. theta energy: -80.891 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1025.318076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.318076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.049575 (E_RNA) where: Base-Base interactions energy: -673.960 where: short stacking energy: -310.257 Base-Backbone interact. energy: -1.707 local terms energy: -350.382404 where: bonds (distance) C4'-P energy: -63.758 bonds (distance) P-C4' energy: -77.035 flat angles C4'-P-C4' energy: -85.518 flat angles P-C4'-P energy: -52.012 tors. eta vs tors. theta energy: -72.059 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: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1021.222214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.222214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.010970 (E_RNA) where: Base-Base interactions energy: -664.296 where: short stacking energy: -311.711 Base-Backbone interact. energy: -0.422 local terms energy: -357.293538 where: bonds (distance) C4'-P energy: -65.757 bonds (distance) P-C4' energy: -75.838 flat angles C4'-P-C4' energy: -77.328 flat angles P-C4'-P energy: -54.890 tors. eta vs tors. theta energy: -83.479 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: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -976.883305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.883305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.542375 (E_RNA) where: Base-Base interactions energy: -633.717 where: short stacking energy: -278.306 Base-Backbone interact. energy: -0.202 local terms energy: -344.622822 where: bonds (distance) C4'-P energy: -66.618 bonds (distance) P-C4' energy: -65.194 flat angles C4'-P-C4' energy: -68.279 flat angles P-C4'-P energy: -64.197 tors. eta vs tors. theta energy: -80.335 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -967.262130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.262130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.036286 (E_RNA) where: Base-Base interactions energy: -628.553 where: short stacking energy: -293.550 Base-Backbone interact. energy: 2.076 local terms energy: -342.559134 where: bonds (distance) C4'-P energy: -74.596 bonds (distance) P-C4' energy: -63.412 flat angles C4'-P-C4' energy: -80.059 flat angles P-C4'-P energy: -51.636 tors. eta vs tors. theta energy: -72.856 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: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -891.560610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.560610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.780851 (E_RNA) where: Base-Base interactions energy: -596.902 where: short stacking energy: -243.926 Base-Backbone interact. energy: 1.914 local terms energy: -298.792304 where: bonds (distance) C4'-P energy: -65.180 bonds (distance) P-C4' energy: -76.815 flat angles C4'-P-C4' energy: -71.800 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -54.506 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: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1490.829537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.829537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.846693 (E_RNA) where: Base-Base interactions energy: -1025.521 where: short stacking energy: -411.684 Base-Backbone interact. energy: -4.017 local terms energy: -464.309092 where: bonds (distance) C4'-P energy: -80.293 bonds (distance) P-C4' energy: -86.880 flat angles C4'-P-C4' energy: -104.082 flat angles P-C4'-P energy: -64.640 tors. eta vs tors. theta energy: -128.414 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1427.428519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.428519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.822129 (E_RNA) where: Base-Base interactions energy: -963.288 where: short stacking energy: -397.937 Base-Backbone interact. energy: -1.700 local terms energy: -468.833792 where: bonds (distance) C4'-P energy: -91.871 bonds (distance) P-C4' energy: -93.811 flat angles C4'-P-C4' energy: -92.818 flat angles P-C4'-P energy: -70.972 tors. eta vs tors. theta energy: -119.362 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1383.395234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.395234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.151063 (E_RNA) where: Base-Base interactions energy: -941.278 where: short stacking energy: -420.801 Base-Backbone interact. energy: -1.462 local terms energy: -447.410574 where: bonds (distance) C4'-P energy: -88.983 bonds (distance) P-C4' energy: -76.078 flat angles C4'-P-C4' energy: -94.000 flat angles P-C4'-P energy: -57.523 tors. eta vs tors. theta energy: -130.827 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: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1230.772747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.772747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.477518 (E_RNA) where: Base-Base interactions energy: -849.578 where: short stacking energy: -361.228 Base-Backbone interact. energy: -0.826 local terms energy: -381.074059 where: bonds (distance) C4'-P energy: -69.408 bonds (distance) P-C4' energy: -77.007 flat angles C4'-P-C4' energy: -91.840 flat angles P-C4'-P energy: -52.305 tors. eta vs tors. theta energy: -90.514 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: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1129.663392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.663392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.195094 (E_RNA) where: Base-Base interactions energy: -736.604 where: short stacking energy: -338.347 Base-Backbone interact. energy: 0.091 local terms energy: -394.681907 where: bonds (distance) C4'-P energy: -82.098 bonds (distance) P-C4' energy: -85.582 flat angles C4'-P-C4' energy: -86.455 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -96.856 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1035.151764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.151764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.579308 (E_RNA) where: Base-Base interactions energy: -663.159 where: short stacking energy: -302.795 Base-Backbone interact. energy: -0.002 local terms energy: -372.418173 where: bonds (distance) C4'-P energy: -63.222 bonds (distance) P-C4' energy: -79.046 flat angles C4'-P-C4' energy: -87.169 flat angles P-C4'-P energy: -62.022 tors. eta vs tors. theta energy: -80.959 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: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1043.302643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.302643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.851081 (E_RNA) where: Base-Base interactions energy: -663.935 where: short stacking energy: -324.728 Base-Backbone interact. energy: -0.161 local terms energy: -379.755718 where: bonds (distance) C4'-P energy: -83.526 bonds (distance) P-C4' energy: -78.056 flat angles C4'-P-C4' energy: -75.964 flat angles P-C4'-P energy: -52.445 tors. eta vs tors. theta energy: -89.766 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: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -971.814266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.814266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.389091 (E_RNA) where: Base-Base interactions energy: -644.732 where: short stacking energy: -292.554 Base-Backbone interact. energy: 1.268 local terms energy: -329.924827 where: bonds (distance) C4'-P energy: -57.637 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -77.188 flat angles P-C4'-P energy: -53.990 tors. eta vs tors. theta energy: -78.259 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: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -937.218304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.218304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.041080 (E_RNA) where: Base-Base interactions energy: -603.668 where: short stacking energy: -264.145 Base-Backbone interact. energy: -1.013 local terms energy: -337.359792 where: bonds (distance) C4'-P energy: -69.544 bonds (distance) P-C4' energy: -59.822 flat angles C4'-P-C4' energy: -76.158 flat angles P-C4'-P energy: -56.373 tors. eta vs tors. theta energy: -75.462 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -924.990008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.990008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.014766 (E_RNA) where: Base-Base interactions energy: -599.990 where: short stacking energy: -268.747 Base-Backbone interact. energy: -1.991 local terms energy: -324.033978 where: bonds (distance) C4'-P energy: -67.376 bonds (distance) P-C4' energy: -82.275 flat angles C4'-P-C4' energy: -71.260 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -67.531 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: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1453.503065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.503065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.901342 (E_RNA) where: Base-Base interactions energy: -1010.541 where: short stacking energy: -413.269 Base-Backbone interact. energy: 4.578 local terms energy: -449.937888 where: bonds (distance) C4'-P energy: -91.349 bonds (distance) P-C4' energy: -84.400 flat angles C4'-P-C4' energy: -87.605 flat angles P-C4'-P energy: -63.490 tors. eta vs tors. theta energy: -123.094 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1413.857313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.857313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.768783 (E_RNA) where: Base-Base interactions energy: -985.599 where: short stacking energy: -404.410 Base-Backbone interact. energy: -2.127 local terms energy: -430.043151 where: bonds (distance) C4'-P energy: -78.790 bonds (distance) P-C4' energy: -78.163 flat angles C4'-P-C4' energy: -97.728 flat angles P-C4'-P energy: -57.302 tors. eta vs tors. theta energy: -118.060 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1387.209365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.209365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.201640 (E_RNA) where: Base-Base interactions energy: -944.021 where: short stacking energy: -400.798 Base-Backbone interact. energy: -1.545 local terms energy: -448.635470 where: bonds (distance) C4'-P energy: -83.655 bonds (distance) P-C4' energy: -81.179 flat angles C4'-P-C4' energy: -92.976 flat angles P-C4'-P energy: -63.193 tors. eta vs tors. theta energy: -127.633 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1213.395403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.395403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.240493 (E_RNA) where: Base-Base interactions energy: -803.142 where: short stacking energy: -348.924 Base-Backbone interact. energy: 3.484 local terms energy: -414.583186 where: bonds (distance) C4'-P energy: -74.765 bonds (distance) P-C4' energy: -81.699 flat angles C4'-P-C4' energy: -96.535 flat angles P-C4'-P energy: -61.782 tors. eta vs tors. theta energy: -99.801 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: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1138.702454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.702454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.385121 (E_RNA) where: Base-Base interactions energy: -746.695 where: short stacking energy: -333.885 Base-Backbone interact. energy: 3.475 local terms energy: -396.165291 where: bonds (distance) C4'-P energy: -75.443 bonds (distance) P-C4' energy: -83.178 flat angles C4'-P-C4' energy: -90.371 flat angles P-C4'-P energy: -59.821 tors. eta vs tors. theta energy: -87.352 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: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1036.720778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.720778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.893202 (E_RNA) where: Base-Base interactions energy: -675.793 where: short stacking energy: -299.565 Base-Backbone interact. energy: -0.740 local terms energy: -361.359735 where: bonds (distance) C4'-P energy: -71.782 bonds (distance) P-C4' energy: -67.275 flat angles C4'-P-C4' energy: -81.668 flat angles P-C4'-P energy: -55.619 tors. eta vs tors. theta energy: -85.015 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: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1007.492569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.492569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.322957 (E_RNA) where: Base-Base interactions energy: -669.484 where: short stacking energy: -294.962 Base-Backbone interact. energy: -0.061 local terms energy: -339.777961 where: bonds (distance) C4'-P energy: -75.924 bonds (distance) P-C4' energy: -59.276 flat angles C4'-P-C4' energy: -89.053 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -74.366 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -951.407329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.407329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.788704 (E_RNA) where: Base-Base interactions energy: -617.471 where: short stacking energy: -275.930 Base-Backbone interact. energy: -0.683 local terms energy: -336.635023 where: bonds (distance) C4'-P energy: -68.222 bonds (distance) P-C4' energy: -83.842 flat angles C4'-P-C4' energy: -72.268 flat angles P-C4'-P energy: -56.574 tors. eta vs tors. theta energy: -55.730 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -940.583305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.583305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.639281 (E_RNA) where: Base-Base interactions energy: -608.073 where: short stacking energy: -258.922 Base-Backbone interact. energy: -2.437 local terms energy: -332.129892 where: bonds (distance) C4'-P energy: -73.016 bonds (distance) P-C4' energy: -64.254 flat angles C4'-P-C4' energy: -78.819 flat angles P-C4'-P energy: -54.584 tors. eta vs tors. theta energy: -61.457 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -942.733139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.733139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.075332 (E_RNA) where: Base-Base interactions energy: -599.967 where: short stacking energy: -260.959 Base-Backbone interact. energy: 3.305 local terms energy: -347.413221 where: bonds (distance) C4'-P energy: -75.311 bonds (distance) P-C4' energy: -63.154 flat angles C4'-P-C4' energy: -81.006 flat angles P-C4'-P energy: -50.936 tors. eta vs tors. theta energy: -77.006 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: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1465.831593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.831593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.785740 (E_RNA) where: Base-Base interactions energy: -999.818 where: short stacking energy: -414.895 Base-Backbone interact. energy: -0.855 local terms energy: -467.112615 where: bonds (distance) C4'-P energy: -83.469 bonds (distance) P-C4' energy: -87.951 flat angles C4'-P-C4' energy: -102.448 flat angles P-C4'-P energy: -66.184 tors. eta vs tors. theta energy: -127.060 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1444.893615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.893615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.768507 (E_RNA) where: Base-Base interactions energy: -983.669 where: short stacking energy: -409.310 Base-Backbone interact. energy: 0.946 local terms energy: -464.044768 where: bonds (distance) C4'-P energy: -81.743 bonds (distance) P-C4' energy: -86.462 flat angles C4'-P-C4' energy: -101.119 flat angles P-C4'-P energy: -69.979 tors. eta vs tors. theta energy: -124.742 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1389.329438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.329438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.665622 (E_RNA) where: Base-Base interactions energy: -963.898 where: short stacking energy: -392.550 Base-Backbone interact. energy: -1.786 local terms energy: -431.982241 where: bonds (distance) C4'-P energy: -76.756 bonds (distance) P-C4' energy: -83.132 flat angles C4'-P-C4' energy: -95.727 flat angles P-C4'-P energy: -59.307 tors. eta vs tors. theta energy: -117.060 Dist. restrs. and SS energy: 8.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1212.310618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.310618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.259234 (E_RNA) where: Base-Base interactions energy: -799.277 where: short stacking energy: -342.958 Base-Backbone interact. energy: -2.018 local terms energy: -411.963862 where: bonds (distance) C4'-P energy: -78.661 bonds (distance) P-C4' energy: -91.778 flat angles C4'-P-C4' energy: -91.548 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -101.987 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: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1137.845848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.845848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.432354 (E_RNA) where: Base-Base interactions energy: -752.186 where: short stacking energy: -329.955 Base-Backbone interact. energy: -1.152 local terms energy: -386.094238 where: bonds (distance) C4'-P energy: -82.051 bonds (distance) P-C4' energy: -70.480 flat angles C4'-P-C4' energy: -91.523 flat angles P-C4'-P energy: -53.054 tors. eta vs tors. theta energy: -88.985 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1039.241766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.241766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.792034 (E_RNA) where: Base-Base interactions energy: -660.627 where: short stacking energy: -322.049 Base-Backbone interact. energy: 1.689 local terms energy: -380.854157 where: bonds (distance) C4'-P energy: -64.810 bonds (distance) P-C4' energy: -77.606 flat angles C4'-P-C4' energy: -86.457 flat angles P-C4'-P energy: -59.138 tors. eta vs tors. theta energy: -92.844 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: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1007.146006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.146006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.329371 (E_RNA) where: Base-Base interactions energy: -642.034 where: short stacking energy: -271.790 Base-Backbone interact. energy: -0.433 local terms energy: -365.862632 where: bonds (distance) C4'-P energy: -74.125 bonds (distance) P-C4' energy: -80.361 flat angles C4'-P-C4' energy: -89.084 flat angles P-C4'-P energy: -48.149 tors. eta vs tors. theta energy: -74.145 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: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -971.524726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.524726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.014864 (E_RNA) where: Base-Base interactions energy: -626.044 where: short stacking energy: -288.884 Base-Backbone interact. energy: -0.107 local terms energy: -348.863410 where: bonds (distance) C4'-P energy: -68.896 bonds (distance) P-C4' energy: -87.700 flat angles C4'-P-C4' energy: -69.754 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -79.922 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -894.187545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.187545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.048509 (E_RNA) where: Base-Base interactions energy: -577.078 where: short stacking energy: -243.194 Base-Backbone interact. energy: -2.382 local terms energy: -315.588130 where: bonds (distance) C4'-P energy: -71.456 bonds (distance) P-C4' energy: -75.939 flat angles C4'-P-C4' energy: -74.888 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -50.513 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: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -917.712939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.712939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.788509 (E_RNA) where: Base-Base interactions energy: -609.509 where: short stacking energy: -281.023 Base-Backbone interact. energy: 3.129 local terms energy: -312.408774 where: bonds (distance) C4'-P energy: -69.411 bonds (distance) P-C4' energy: -72.789 flat angles C4'-P-C4' energy: -69.026 flat angles P-C4'-P energy: -46.029 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1455.090824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.090824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.971940 (E_RNA) where: Base-Base interactions energy: -999.797 where: short stacking energy: -415.791 Base-Backbone interact. energy: -0.726 local terms energy: -457.449249 where: bonds (distance) C4'-P energy: -71.406 bonds (distance) P-C4' energy: -92.638 flat angles C4'-P-C4' energy: -101.766 flat angles P-C4'-P energy: -64.484 tors. eta vs tors. theta energy: -127.155 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: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1454.243010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.243010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.521623 (E_RNA) where: Base-Base interactions energy: -996.623 where: short stacking energy: -416.058 Base-Backbone interact. energy: -1.259 local terms energy: -458.639477 where: bonds (distance) C4'-P energy: -69.972 bonds (distance) P-C4' energy: -93.844 flat angles C4'-P-C4' energy: -102.581 flat angles P-C4'-P energy: -66.256 tors. eta vs tors. theta energy: -125.987 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1355.507432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.507432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.621740 (E_RNA) where: Base-Base interactions energy: -931.068 where: short stacking energy: -370.341 Base-Backbone interact. energy: -0.823 local terms energy: -430.730865 where: bonds (distance) C4'-P energy: -70.526 bonds (distance) P-C4' energy: -92.176 flat angles C4'-P-C4' energy: -89.098 flat angles P-C4'-P energy: -64.656 tors. eta vs tors. theta energy: -114.275 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1210.304419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.304419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.246589 (E_RNA) where: Base-Base interactions energy: -824.138 where: short stacking energy: -358.724 Base-Backbone interact. energy: -2.920 local terms energy: -384.188161 where: bonds (distance) C4'-P energy: -73.519 bonds (distance) P-C4' energy: -67.356 flat angles C4'-P-C4' energy: -89.841 flat angles P-C4'-P energy: -59.791 tors. eta vs tors. theta energy: -93.681 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1123.293806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.293806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.566937 (E_RNA) where: Base-Base interactions energy: -736.782 where: short stacking energy: -335.314 Base-Backbone interact. energy: -3.001 local terms energy: -387.784078 where: bonds (distance) C4'-P energy: -74.017 bonds (distance) P-C4' energy: -78.857 flat angles C4'-P-C4' energy: -89.569 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -102.103 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1051.379520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.379520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.973412 (E_RNA) where: Base-Base interactions energy: -667.574 where: short stacking energy: -302.006 Base-Backbone interact. energy: 2.072 local terms energy: -386.471166 where: bonds (distance) C4'-P energy: -87.009 bonds (distance) P-C4' energy: -82.794 flat angles C4'-P-C4' energy: -85.478 flat angles P-C4'-P energy: -55.675 tors. eta vs tors. theta energy: -75.515 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: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1017.637130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.637130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.449821 (E_RNA) where: Base-Base interactions energy: -654.754 where: short stacking energy: -288.625 Base-Backbone interact. energy: 0.373 local terms energy: -364.068899 where: bonds (distance) C4'-P energy: -75.305 bonds (distance) P-C4' energy: -63.431 flat angles C4'-P-C4' energy: -92.418 flat angles P-C4'-P energy: -53.297 tors. eta vs tors. theta energy: -79.618 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: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -958.218869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.218869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.445616 (E_RNA) where: Base-Base interactions energy: -611.015 where: short stacking energy: -265.648 Base-Backbone interact. energy: 0.957 local terms energy: -350.387665 where: bonds (distance) C4'-P energy: -59.700 bonds (distance) P-C4' energy: -88.269 flat angles C4'-P-C4' energy: -75.791 flat angles P-C4'-P energy: -56.071 tors. eta vs tors. theta energy: -70.556 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -893.447094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.447094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.260205 (E_RNA) where: Base-Base interactions energy: -586.026 where: short stacking energy: -257.415 Base-Backbone interact. energy: 0.647 local terms energy: -313.881598 where: bonds (distance) C4'-P energy: -64.274 bonds (distance) P-C4' energy: -72.325 flat angles C4'-P-C4' energy: -68.688 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -71.867 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -877.026632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.026632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.962133 (E_RNA) where: Base-Base interactions energy: -568.714 where: short stacking energy: -233.892 Base-Backbone interact. energy: -0.453 local terms energy: -308.795090 where: bonds (distance) C4'-P energy: -64.658 bonds (distance) P-C4' energy: -75.645 flat angles C4'-P-C4' energy: -67.681 flat angles P-C4'-P energy: -49.676 tors. eta vs tors. theta energy: -51.135 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: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1493.506545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.506545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.067131 (E_RNA) where: Base-Base interactions energy: -1047.696 where: short stacking energy: -432.513 Base-Backbone interact. energy: 1.026 local terms energy: -449.396891 where: bonds (distance) C4'-P energy: -73.892 bonds (distance) P-C4' energy: -76.584 flat angles C4'-P-C4' energy: -101.012 flat angles P-C4'-P energy: -71.646 tors. eta vs tors. theta energy: -126.263 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1420.938043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.938043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.776910 (E_RNA) where: Base-Base interactions energy: -983.355 where: short stacking energy: -410.388 Base-Backbone interact. energy: -0.761 local terms energy: -439.661251 where: bonds (distance) C4'-P energy: -79.675 bonds (distance) P-C4' energy: -83.630 flat angles C4'-P-C4' energy: -81.858 flat angles P-C4'-P energy: -68.374 tors. eta vs tors. theta energy: -126.125 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1384.926075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.926075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.317270 (E_RNA) where: Base-Base interactions energy: -942.954 where: short stacking energy: -397.242 Base-Backbone interact. energy: -1.369 local terms energy: -445.994504 where: bonds (distance) C4'-P energy: -82.684 bonds (distance) P-C4' energy: -85.878 flat angles C4'-P-C4' energy: -97.394 flat angles P-C4'-P energy: -59.452 tors. eta vs tors. theta energy: -120.587 Dist. restrs. and SS energy: 5.391 (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: 102 Temperature: 1.050000 Total energy: -1207.633891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.633891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.160321 (E_RNA) where: Base-Base interactions energy: -816.642 where: short stacking energy: -360.187 Base-Backbone interact. energy: -4.540 local terms energy: -386.978916 where: bonds (distance) C4'-P energy: -71.922 bonds (distance) P-C4' energy: -76.091 flat angles C4'-P-C4' energy: -84.215 flat angles P-C4'-P energy: -52.512 tors. eta vs tors. theta energy: -102.239 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: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1134.835907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.835907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.285894 (E_RNA) where: Base-Base interactions energy: -746.750 where: short stacking energy: -312.970 Base-Backbone interact. energy: -3.956 local terms energy: -387.580154 where: bonds (distance) C4'-P energy: -68.390 bonds (distance) P-C4' energy: -88.795 flat angles C4'-P-C4' energy: -85.436 flat angles P-C4'-P energy: -57.101 tors. eta vs tors. theta energy: -87.859 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: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1048.793668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.793668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.543358 (E_RNA) where: Base-Base interactions energy: -678.093 where: short stacking energy: -326.922 Base-Backbone interact. energy: -1.960 local terms energy: -369.490297 where: bonds (distance) C4'-P energy: -69.338 bonds (distance) P-C4' energy: -79.028 flat angles C4'-P-C4' energy: -84.411 flat angles P-C4'-P energy: -51.923 tors. eta vs tors. theta energy: -84.791 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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1007.911900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.911900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.985159 (E_RNA) where: Base-Base interactions energy: -648.590 where: short stacking energy: -298.030 Base-Backbone interact. energy: -2.129 local terms energy: -358.265366 where: bonds (distance) C4'-P energy: -75.575 bonds (distance) P-C4' energy: -77.810 flat angles C4'-P-C4' energy: -77.929 flat angles P-C4'-P energy: -54.944 tors. eta vs tors. theta energy: -72.008 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -980.176558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.176558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.469434 (E_RNA) where: Base-Base interactions energy: -631.135 where: short stacking energy: -272.537 Base-Backbone interact. energy: -0.740 local terms energy: -350.593735 where: bonds (distance) C4'-P energy: -70.627 bonds (distance) P-C4' energy: -70.663 flat angles C4'-P-C4' energy: -72.926 flat angles P-C4'-P energy: -56.596 tors. eta vs tors. theta energy: -79.782 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -921.890540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.890540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.714121 (E_RNA) where: Base-Base interactions energy: -629.223 where: short stacking energy: -279.144 Base-Backbone interact. energy: -0.332 local terms energy: -295.160057 where: bonds (distance) C4'-P energy: -75.281 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -48.390 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -886.678528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.678528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.286014 (E_RNA) where: Base-Base interactions energy: -574.964 where: short stacking energy: -236.419 Base-Backbone interact. energy: -0.425 local terms energy: -314.896917 where: bonds (distance) C4'-P energy: -58.128 bonds (distance) P-C4' energy: -71.180 flat angles C4'-P-C4' energy: -80.161 flat angles P-C4'-P energy: -48.870 tors. eta vs tors. theta energy: -56.557 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: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1492.184962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.184962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.278773 (E_RNA) where: Base-Base interactions energy: -1028.323 where: short stacking energy: -433.420 Base-Backbone interact. energy: -1.485 local terms energy: -464.470570 where: bonds (distance) C4'-P energy: -93.431 bonds (distance) P-C4' energy: -88.364 flat angles C4'-P-C4' energy: -101.275 flat angles P-C4'-P energy: -54.359 tors. eta vs tors. theta energy: -127.041 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: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1428.658514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.658514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.591256 (E_RNA) where: Base-Base interactions energy: -982.046 where: short stacking energy: -404.254 Base-Backbone interact. energy: -0.798 local terms energy: -452.747424 where: bonds (distance) C4'-P energy: -80.959 bonds (distance) P-C4' energy: -92.643 flat angles C4'-P-C4' energy: -99.882 flat angles P-C4'-P energy: -62.803 tors. eta vs tors. theta energy: -116.460 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1377.422493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.422493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.680602 (E_RNA) where: Base-Base interactions energy: -943.031 where: short stacking energy: -393.919 Base-Backbone interact. energy: -1.619 local terms energy: -436.030918 where: bonds (distance) C4'-P energy: -83.706 bonds (distance) P-C4' energy: -73.906 flat angles C4'-P-C4' energy: -92.709 flat angles P-C4'-P energy: -71.320 tors. eta vs tors. theta energy: -114.389 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1180.899876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.899876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.497510 (E_RNA) where: Base-Base interactions energy: -802.058 where: short stacking energy: -342.837 Base-Backbone interact. energy: -1.240 local terms energy: -378.200026 where: bonds (distance) C4'-P energy: -71.938 bonds (distance) P-C4' energy: -80.842 flat angles C4'-P-C4' energy: -82.196 flat angles P-C4'-P energy: -48.601 tors. eta vs tors. theta energy: -94.622 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1092.642066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.642066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.310242 (E_RNA) where: Base-Base interactions energy: -693.556 where: short stacking energy: -317.519 Base-Backbone interact. energy: -1.768 local terms energy: -399.985795 where: bonds (distance) C4'-P energy: -78.512 bonds (distance) P-C4' energy: -84.954 flat angles C4'-P-C4' energy: -86.758 flat angles P-C4'-P energy: -67.036 tors. eta vs tors. theta energy: -82.726 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: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1069.975627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.975627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.833792 (E_RNA) where: Base-Base interactions energy: -684.729 where: short stacking energy: -308.311 Base-Backbone interact. energy: -0.343 local terms energy: -385.761561 where: bonds (distance) C4'-P energy: -85.455 bonds (distance) P-C4' energy: -73.714 flat angles C4'-P-C4' energy: -88.763 flat angles P-C4'-P energy: -57.931 tors. eta vs tors. theta energy: -79.899 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1014.739017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.739017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.518601 (E_RNA) where: Base-Base interactions energy: -659.602 where: short stacking energy: -307.950 Base-Backbone interact. energy: -1.068 local terms energy: -354.849028 where: bonds (distance) C4'-P energy: -74.880 bonds (distance) P-C4' energy: -80.230 flat angles C4'-P-C4' energy: -75.295 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -84.025 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -992.902341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.902341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.549879 (E_RNA) where: Base-Base interactions energy: -668.540 where: short stacking energy: -307.386 Base-Backbone interact. energy: 0.904 local terms energy: -325.913851 where: bonds (distance) C4'-P energy: -69.463 bonds (distance) P-C4' energy: -66.373 flat angles C4'-P-C4' energy: -72.873 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -77.349 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: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -902.625184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.625184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.372860 (E_RNA) where: Base-Base interactions energy: -567.752 where: short stacking energy: -261.464 Base-Backbone interact. energy: -2.035 local terms energy: -334.585273 where: bonds (distance) C4'-P energy: -67.474 bonds (distance) P-C4' energy: -65.277 flat angles C4'-P-C4' energy: -79.001 flat angles P-C4'-P energy: -53.788 tors. eta vs tors. theta energy: -69.045 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: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -874.107526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.107526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.073192 (E_RNA) where: Base-Base interactions energy: -558.558 where: short stacking energy: -233.928 Base-Backbone interact. energy: -3.251 local terms energy: -314.263893 where: bonds (distance) C4'-P energy: -62.501 bonds (distance) P-C4' energy: -59.545 flat angles C4'-P-C4' energy: -87.858 flat angles P-C4'-P energy: -49.072 tors. eta vs tors. theta energy: -55.288 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1473.301205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.301205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.285558 (E_RNA) where: Base-Base interactions energy: -1017.858 where: short stacking energy: -435.034 Base-Backbone interact. energy: -1.865 local terms energy: -456.562771 where: bonds (distance) C4'-P energy: -74.964 bonds (distance) P-C4' energy: -84.261 flat angles C4'-P-C4' energy: -93.410 flat angles P-C4'-P energy: -68.662 tors. eta vs tors. theta energy: -135.265 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1465.896070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.896070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.793062 (E_RNA) where: Base-Base interactions energy: -1026.342 where: short stacking energy: -420.174 Base-Backbone interact. energy: -2.500 local terms energy: -443.950845 where: bonds (distance) C4'-P energy: -81.926 bonds (distance) P-C4' energy: -78.016 flat angles C4'-P-C4' energy: -103.907 flat angles P-C4'-P energy: -56.338 tors. eta vs tors. theta energy: -123.764 Dist. restrs. and SS energy: 6.897 (S_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: 104 Temperature: 1.000000 Total energy: -1362.040330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.040330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.864372 (E_RNA) where: Base-Base interactions energy: -947.194 where: short stacking energy: -394.720 Base-Backbone interact. energy: -0.639 local terms energy: -417.031982 where: bonds (distance) C4'-P energy: -66.890 bonds (distance) P-C4' energy: -80.255 flat angles C4'-P-C4' energy: -100.470 flat angles P-C4'-P energy: -55.423 tors. eta vs tors. theta energy: -113.994 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1189.337763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.337763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.181146 (E_RNA) where: Base-Base interactions energy: -808.665 where: short stacking energy: -359.118 Base-Backbone interact. energy: -0.707 local terms energy: -380.808286 where: bonds (distance) C4'-P energy: -65.131 bonds (distance) P-C4' energy: -83.704 flat angles C4'-P-C4' energy: -84.884 flat angles P-C4'-P energy: -53.266 tors. eta vs tors. theta energy: -93.823 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: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1123.912534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.912534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.947796 (E_RNA) where: Base-Base interactions energy: -741.520 where: short stacking energy: -342.376 Base-Backbone interact. energy: -0.981 local terms energy: -382.446018 where: bonds (distance) C4'-P energy: -83.724 bonds (distance) P-C4' energy: -87.006 flat angles C4'-P-C4' energy: -82.502 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -97.114 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: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1047.899907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.899907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.928748 (E_RNA) where: Base-Base interactions energy: -693.356 where: short stacking energy: -284.838 Base-Backbone interact. energy: -1.587 local terms energy: -353.985556 where: bonds (distance) C4'-P energy: -69.551 bonds (distance) P-C4' energy: -78.646 flat angles C4'-P-C4' energy: -78.103 flat angles P-C4'-P energy: -62.358 tors. eta vs tors. theta energy: -65.327 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: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1002.534764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.534764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.196263 (E_RNA) where: Base-Base interactions energy: -641.966 where: short stacking energy: -294.514 Base-Backbone interact. energy: 4.971 local terms energy: -366.201055 where: bonds (distance) C4'-P energy: -80.130 bonds (distance) P-C4' energy: -70.535 flat angles C4'-P-C4' energy: -78.860 flat angles P-C4'-P energy: -50.852 tors. eta vs tors. theta energy: -85.824 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: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -986.546581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.546581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.679126 (E_RNA) where: Base-Base interactions energy: -652.574 where: short stacking energy: -299.164 Base-Backbone interact. energy: 1.279 local terms energy: -336.384478 where: bonds (distance) C4'-P energy: -61.499 bonds (distance) P-C4' energy: -73.758 flat angles C4'-P-C4' energy: -85.272 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -75.847 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: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -888.606085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.606085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.922161 (E_RNA) where: Base-Base interactions energy: -590.024 where: short stacking energy: -272.824 Base-Backbone interact. energy: 2.924 local terms energy: -302.822291 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -70.507 flat angles C4'-P-C4' energy: -77.248 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -61.483 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: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -869.078086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.078086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.616399 (E_RNA) where: Base-Base interactions energy: -571.188 where: short stacking energy: -248.257 Base-Backbone interact. energy: -0.623 local terms energy: -300.805809 where: bonds (distance) C4'-P energy: -58.304 bonds (distance) P-C4' energy: -69.068 flat angles C4'-P-C4' energy: -73.397 flat angles P-C4'-P energy: -51.312 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 3.538 (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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1456.504665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.504665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.177344 (E_RNA) where: Base-Base interactions energy: -998.943 where: short stacking energy: -417.148 Base-Backbone interact. energy: 0.877 local terms energy: -461.112206 where: bonds (distance) C4'-P energy: -85.709 bonds (distance) P-C4' energy: -93.848 flat angles C4'-P-C4' energy: -99.021 flat angles P-C4'-P energy: -61.194 tors. eta vs tors. theta energy: -121.340 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1447.885730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.885730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.776317 (E_RNA) where: Base-Base interactions energy: -1004.625 where: short stacking energy: -403.400 Base-Backbone interact. energy: -4.794 local terms energy: -446.357325 where: bonds (distance) C4'-P energy: -79.121 bonds (distance) P-C4' energy: -87.753 flat angles C4'-P-C4' energy: -98.674 flat angles P-C4'-P energy: -63.708 tors. eta vs tors. theta energy: -117.101 Dist. restrs. and SS energy: 7.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1375.102586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.102586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.790926 (E_RNA) where: Base-Base interactions energy: -947.684 where: short stacking energy: -404.795 Base-Backbone interact. energy: -1.287 local terms energy: -427.820359 where: bonds (distance) C4'-P energy: -76.502 bonds (distance) P-C4' energy: -79.819 flat angles C4'-P-C4' energy: -94.005 flat angles P-C4'-P energy: -52.125 tors. eta vs tors. theta energy: -125.370 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: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1142.298067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.298067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.566921 (E_RNA) where: Base-Base interactions energy: -749.817 where: short stacking energy: -347.557 Base-Backbone interact. energy: -0.826 local terms energy: -392.923184 where: bonds (distance) C4'-P energy: -75.216 bonds (distance) P-C4' energy: -72.496 flat angles C4'-P-C4' energy: -91.135 flat angles P-C4'-P energy: -58.982 tors. eta vs tors. theta energy: -95.094 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: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1108.702831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.702831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.404168 (E_RNA) where: Base-Base interactions energy: -727.020 where: short stacking energy: -321.342 Base-Backbone interact. energy: -0.624 local terms energy: -382.760846 where: bonds (distance) C4'-P energy: -77.032 bonds (distance) P-C4' energy: -77.816 flat angles C4'-P-C4' energy: -86.802 flat angles P-C4'-P energy: -52.040 tors. eta vs tors. theta energy: -89.071 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1060.003674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.003674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.989294 (E_RNA) where: Base-Base interactions energy: -689.746 where: short stacking energy: -296.823 Base-Backbone interact. energy: -2.744 local terms energy: -368.499359 where: bonds (distance) C4'-P energy: -62.314 bonds (distance) P-C4' energy: -88.085 flat angles C4'-P-C4' energy: -78.282 flat angles P-C4'-P energy: -59.115 tors. eta vs tors. theta energy: -80.703 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -974.135688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.135688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.822051 (E_RNA) where: Base-Base interactions energy: -619.940 where: short stacking energy: -279.930 Base-Backbone interact. energy: 1.804 local terms energy: -357.686088 where: bonds (distance) C4'-P energy: -81.201 bonds (distance) P-C4' energy: -77.864 flat angles C4'-P-C4' energy: -75.363 flat angles P-C4'-P energy: -50.859 tors. eta vs tors. theta energy: -72.399 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: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1000.740560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.740560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.122285 (E_RNA) where: Base-Base interactions energy: -654.595 where: short stacking energy: -278.480 Base-Backbone interact. energy: -3.236 local terms energy: -344.291197 where: bonds (distance) C4'-P energy: -75.680 bonds (distance) P-C4' energy: -72.290 flat angles C4'-P-C4' energy: -76.598 flat angles P-C4'-P energy: -47.418 tors. eta vs tors. theta energy: -72.306 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: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -911.794428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.794428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.928579 (E_RNA) where: Base-Base interactions energy: -620.517 where: short stacking energy: -293.538 Base-Backbone interact. energy: 0.450 local terms energy: -293.860859 where: bonds (distance) C4'-P energy: -66.163 bonds (distance) P-C4' energy: -60.827 flat angles C4'-P-C4' energy: -66.634 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -60.047 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -881.343349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.343349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.610518 (E_RNA) where: Base-Base interactions energy: -570.499 where: short stacking energy: -235.290 Base-Backbone interact. energy: 0.233 local terms energy: -315.344694 where: bonds (distance) C4'-P energy: -57.005 bonds (distance) P-C4' energy: -72.896 flat angles C4'-P-C4' energy: -67.716 flat angles P-C4'-P energy: -50.640 tors. eta vs tors. theta energy: -67.089 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1478.782289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.782289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.998819 (E_RNA) where: Base-Base interactions energy: -1022.012 where: short stacking energy: -420.583 Base-Backbone interact. energy: -0.981 local terms energy: -458.006415 where: bonds (distance) C4'-P energy: -92.480 bonds (distance) P-C4' energy: -79.557 flat angles C4'-P-C4' energy: -90.865 flat angles P-C4'-P energy: -73.563 tors. eta vs tors. theta energy: -121.541 Dist. restrs. and SS energy: 2.217 (S_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: 106 Temperature: 0.950000 Total energy: -1426.666963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.666963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.902408 (E_RNA) where: Base-Base interactions energy: -980.969 where: short stacking energy: -408.874 Base-Backbone interact. energy: -2.941 local terms energy: -449.991799 where: bonds (distance) C4'-P energy: -74.716 bonds (distance) P-C4' energy: -93.474 flat angles C4'-P-C4' energy: -97.612 flat angles P-C4'-P energy: -52.700 tors. eta vs tors. theta energy: -131.489 Dist. restrs. and SS energy: 7.235 (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: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1393.669112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.669112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.116286 (E_RNA) where: Base-Base interactions energy: -961.217 where: short stacking energy: -400.815 Base-Backbone interact. energy: -3.523 local terms energy: -433.376494 where: bonds (distance) C4'-P energy: -74.229 bonds (distance) P-C4' energy: -92.352 flat angles C4'-P-C4' energy: -90.547 flat angles P-C4'-P energy: -54.183 tors. eta vs tors. theta energy: -122.066 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1138.306700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.306700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.987242 (E_RNA) where: Base-Base interactions energy: -752.938 where: short stacking energy: -339.214 Base-Backbone interact. energy: 0.430 local terms energy: -386.478977 where: bonds (distance) C4'-P energy: -69.895 bonds (distance) P-C4' energy: -77.214 flat angles C4'-P-C4' energy: -89.162 flat angles P-C4'-P energy: -60.080 tors. eta vs tors. theta energy: -90.128 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: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1143.608649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.608649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.488115 (E_RNA) where: Base-Base interactions energy: -754.304 where: short stacking energy: -337.987 Base-Backbone interact. energy: -0.707 local terms energy: -389.476619 where: bonds (distance) C4'-P energy: -79.756 bonds (distance) P-C4' energy: -79.257 flat angles C4'-P-C4' energy: -78.168 flat angles P-C4'-P energy: -68.018 tors. eta vs tors. theta energy: -84.277 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: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1091.221113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.221113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.014274 (E_RNA) where: Base-Base interactions energy: -709.455 where: short stacking energy: -314.853 Base-Backbone interact. energy: -0.205 local terms energy: -383.354337 where: bonds (distance) C4'-P energy: -70.478 bonds (distance) P-C4' energy: -82.194 flat angles C4'-P-C4' energy: -91.817 flat angles P-C4'-P energy: -54.600 tors. eta vs tors. theta energy: -84.265 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1039.635271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.635271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.102830 (E_RNA) where: Base-Base interactions energy: -703.943 where: short stacking energy: -302.970 Base-Backbone interact. energy: -1.311 local terms energy: -334.849282 where: bonds (distance) C4'-P energy: -62.864 bonds (distance) P-C4' energy: -76.634 flat angles C4'-P-C4' energy: -67.149 flat angles P-C4'-P energy: -56.555 tors. eta vs tors. theta energy: -71.648 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -985.459996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.459996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.371043 (E_RNA) where: Base-Base interactions energy: -636.590 where: short stacking energy: -294.382 Base-Backbone interact. energy: -0.784 local terms energy: -348.996898 where: bonds (distance) C4'-P energy: -70.227 bonds (distance) P-C4' energy: -90.111 flat angles C4'-P-C4' energy: -74.465 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -74.179 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -921.247830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.247830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.852542 (E_RNA) where: Base-Base interactions energy: -587.149 where: short stacking energy: -269.317 Base-Backbone interact. energy: 2.680 local terms energy: -339.383333 where: bonds (distance) C4'-P energy: -72.568 bonds (distance) P-C4' energy: -71.012 flat angles C4'-P-C4' energy: -82.146 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: -70.215 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: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -897.490695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.490695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.914696 (E_RNA) where: Base-Base interactions energy: -593.229 where: short stacking energy: -270.104 Base-Backbone interact. energy: -2.947 local terms energy: -305.738797 where: bonds (distance) C4'-P energy: -64.932 bonds (distance) P-C4' energy: -64.078 flat angles C4'-P-C4' energy: -66.790 flat angles P-C4'-P energy: -51.880 tors. eta vs tors. theta energy: -58.060 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1480.214669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.214669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.942469 (E_RNA) where: Base-Base interactions energy: -1028.010 where: short stacking energy: -423.681 Base-Backbone interact. energy: -1.058 local terms energy: -453.874813 where: bonds (distance) C4'-P energy: -92.805 bonds (distance) P-C4' energy: -84.578 flat angles C4'-P-C4' energy: -98.383 flat angles P-C4'-P energy: -51.447 tors. eta vs tors. theta energy: -126.663 Dist. restrs. and SS energy: 2.728 (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: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1418.663075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.663075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.166839 (E_RNA) where: Base-Base interactions energy: -971.442 where: short stacking energy: -412.273 Base-Backbone interact. energy: 0.096 local terms energy: -454.821100 where: bonds (distance) C4'-P energy: -75.973 bonds (distance) P-C4' energy: -84.688 flat angles C4'-P-C4' energy: -102.133 flat angles P-C4'-P energy: -65.065 tors. eta vs tors. theta energy: -126.962 Dist. restrs. and SS energy: 7.504 (S_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: 107 Temperature: 1.000000 Total energy: -1398.612468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.612468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.491566 (E_RNA) where: Base-Base interactions energy: -955.557 where: short stacking energy: -411.007 Base-Backbone interact. energy: -1.187 local terms energy: -447.747986 where: bonds (distance) C4'-P energy: -80.399 bonds (distance) P-C4' energy: -84.428 flat angles C4'-P-C4' energy: -95.814 flat angles P-C4'-P energy: -58.344 tors. eta vs tors. theta energy: -128.763 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1199.018101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.018101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.970374 (E_RNA) where: Base-Base interactions energy: -801.667 where: short stacking energy: -362.393 Base-Backbone interact. energy: 3.303 local terms energy: -402.606506 where: bonds (distance) C4'-P energy: -85.067 bonds (distance) P-C4' energy: -71.846 flat angles C4'-P-C4' energy: -84.659 flat angles P-C4'-P energy: -61.902 tors. eta vs tors. theta energy: -99.133 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1221.457805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.457805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.107870 (E_RNA) where: Base-Base interactions energy: -809.591 where: short stacking energy: -349.752 Base-Backbone interact. energy: -1.176 local terms energy: -411.341086 where: bonds (distance) C4'-P energy: -77.989 bonds (distance) P-C4' energy: -88.216 flat angles C4'-P-C4' energy: -92.492 flat angles P-C4'-P energy: -51.702 tors. eta vs tors. theta energy: -100.942 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1058.313524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.313524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.299680 (E_RNA) where: Base-Base interactions energy: -677.186 where: short stacking energy: -322.073 Base-Backbone interact. energy: -1.542 local terms energy: -380.571932 where: bonds (distance) C4'-P energy: -68.499 bonds (distance) P-C4' energy: -83.429 flat angles C4'-P-C4' energy: -81.190 flat angles P-C4'-P energy: -63.616 tors. eta vs tors. theta energy: -83.837 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1009.563563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.563563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.912566 (E_RNA) where: Base-Base interactions energy: -648.395 where: short stacking energy: -304.905 Base-Backbone interact. energy: -1.044 local terms energy: -361.473547 where: bonds (distance) C4'-P energy: -68.266 bonds (distance) P-C4' energy: -76.463 flat angles C4'-P-C4' energy: -84.118 flat angles P-C4'-P energy: -50.888 tors. eta vs tors. theta energy: -81.738 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -973.528588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.528588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.963130 (E_RNA) where: Base-Base interactions energy: -624.969 where: short stacking energy: -285.603 Base-Backbone interact. energy: -3.138 local terms energy: -345.855600 where: bonds (distance) C4'-P energy: -64.798 bonds (distance) P-C4' energy: -73.661 flat angles C4'-P-C4' energy: -80.194 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -78.790 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: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -880.076113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.076113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.232071 (E_RNA) where: Base-Base interactions energy: -585.722 where: short stacking energy: -237.020 Base-Backbone interact. energy: 0.553 local terms energy: -300.063133 where: bonds (distance) C4'-P energy: -63.884 bonds (distance) P-C4' energy: -76.649 flat angles C4'-P-C4' energy: -76.156 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -852.959354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.959354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.242001 (E_RNA) where: Base-Base interactions energy: -554.799 where: short stacking energy: -226.804 Base-Backbone interact. energy: -2.022 local terms energy: -297.420865 where: bonds (distance) C4'-P energy: -59.340 bonds (distance) P-C4' energy: -66.232 flat angles C4'-P-C4' energy: -67.274 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -58.439 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1512.163121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.163121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.881630 (E_RNA) where: Base-Base interactions energy: -1044.489 where: short stacking energy: -441.294 Base-Backbone interact. energy: -1.866 local terms energy: -467.527176 where: bonds (distance) C4'-P energy: -89.003 bonds (distance) P-C4' energy: -88.062 flat angles C4'-P-C4' energy: -103.616 flat angles P-C4'-P energy: -57.436 tors. eta vs tors. theta energy: -129.410 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: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1425.032915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.032915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.797573 (E_RNA) where: Base-Base interactions energy: -982.676 where: short stacking energy: -409.169 Base-Backbone interact. energy: -0.538 local terms energy: -448.583232 where: bonds (distance) C4'-P energy: -76.485 bonds (distance) P-C4' energy: -92.917 flat angles C4'-P-C4' energy: -97.945 flat angles P-C4'-P energy: -58.476 tors. eta vs tors. theta energy: -122.760 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1378.306961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.306961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.167994 (E_RNA) where: Base-Base interactions energy: -939.836 where: short stacking energy: -405.918 Base-Backbone interact. energy: 0.063 local terms energy: -446.395021 where: bonds (distance) C4'-P energy: -85.923 bonds (distance) P-C4' energy: -83.634 flat angles C4'-P-C4' energy: -93.451 flat angles P-C4'-P energy: -56.217 tors. eta vs tors. theta energy: -127.169 Dist. restrs. and SS energy: 7.861 (S_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: -1186.581648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.581648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.533591 (E_RNA) where: Base-Base interactions energy: -773.871 where: short stacking energy: -355.870 Base-Backbone interact. energy: -2.711 local terms energy: -410.952343 where: bonds (distance) C4'-P energy: -73.843 bonds (distance) P-C4' energy: -74.876 flat angles C4'-P-C4' energy: -98.866 flat angles P-C4'-P energy: -61.919 tors. eta vs tors. theta energy: -101.448 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1210.227721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.227721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.325678 (E_RNA) where: Base-Base interactions energy: -843.911 where: short stacking energy: -370.796 Base-Backbone interact. energy: -2.016 local terms energy: -365.398837 where: bonds (distance) C4'-P energy: -60.423 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -81.614 flat angles P-C4'-P energy: -56.435 tors. eta vs tors. theta energy: -107.346 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1058.461464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.461464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.948880 (E_RNA) where: Base-Base interactions energy: -700.850 where: short stacking energy: -324.201 Base-Backbone interact. energy: -0.590 local terms energy: -360.508687 where: bonds (distance) C4'-P energy: -68.557 bonds (distance) P-C4' energy: -79.469 flat angles C4'-P-C4' energy: -88.714 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -83.000 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: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -995.671598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.671598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.073661 (E_RNA) where: Base-Base interactions energy: -658.791 where: short stacking energy: -295.093 Base-Backbone interact. energy: 1.601 local terms energy: -342.883566 where: bonds (distance) C4'-P energy: -68.266 bonds (distance) P-C4' energy: -81.255 flat angles C4'-P-C4' energy: -83.150 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -73.436 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -979.775114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.775114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.506752 (E_RNA) where: Base-Base interactions energy: -643.452 where: short stacking energy: -276.598 Base-Backbone interact. energy: -0.658 local terms energy: -336.396734 where: bonds (distance) C4'-P energy: -69.789 bonds (distance) P-C4' energy: -78.969 flat angles C4'-P-C4' energy: -76.695 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -76.162 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: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -873.685852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.685852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.057104 (E_RNA) where: Base-Base interactions energy: -550.098 where: short stacking energy: -247.673 Base-Backbone interact. energy: -1.080 local terms energy: -330.879778 where: bonds (distance) C4'-P energy: -59.779 bonds (distance) P-C4' energy: -82.344 flat angles C4'-P-C4' energy: -72.666 flat angles P-C4'-P energy: -49.461 tors. eta vs tors. theta energy: -66.630 Dist. restrs. and SS energy: 8.371 (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: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -909.737249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.737249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.189804 (E_RNA) where: Base-Base interactions energy: -587.778 where: short stacking energy: -255.800 Base-Backbone interact. energy: -1.999 local terms energy: -322.413125 where: bonds (distance) C4'-P energy: -57.230 bonds (distance) P-C4' energy: -74.822 flat angles C4'-P-C4' energy: -66.539 flat angles P-C4'-P energy: -58.392 tors. eta vs tors. theta energy: -65.430 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1479.842761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.842761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.243316 (E_RNA) where: Base-Base interactions energy: -1006.451 where: short stacking energy: -445.488 Base-Backbone interact. energy: -1.629 local terms energy: -474.163053 where: bonds (distance) C4'-P energy: -92.934 bonds (distance) P-C4' energy: -85.778 flat angles C4'-P-C4' energy: -99.325 flat angles P-C4'-P energy: -63.881 tors. eta vs tors. theta energy: -132.244 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1416.331375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.331375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.854619 (E_RNA) where: Base-Base interactions energy: -962.694 where: short stacking energy: -412.367 Base-Backbone interact. energy: -1.438 local terms energy: -457.723144 where: bonds (distance) C4'-P energy: -88.256 bonds (distance) P-C4' energy: -88.399 flat angles C4'-P-C4' energy: -96.394 flat angles P-C4'-P energy: -59.767 tors. eta vs tors. theta energy: -124.908 Dist. restrs. and SS energy: 5.523 (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: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1389.792910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.792910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.570505 (E_RNA) where: Base-Base interactions energy: -958.311 where: short stacking energy: -425.106 Base-Backbone interact. energy: 0.508 local terms energy: -437.767800 where: bonds (distance) C4'-P energy: -71.901 bonds (distance) P-C4' energy: -83.583 flat angles C4'-P-C4' energy: -98.615 flat angles P-C4'-P energy: -63.429 tors. eta vs tors. theta energy: -120.241 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1193.497449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.497449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.216741 (E_RNA) where: Base-Base interactions energy: -774.937 where: short stacking energy: -352.370 Base-Backbone interact. energy: -0.559 local terms energy: -418.721210 where: bonds (distance) C4'-P energy: -78.842 bonds (distance) P-C4' energy: -84.499 flat angles C4'-P-C4' energy: -91.748 flat angles P-C4'-P energy: -60.837 tors. eta vs tors. theta energy: -102.796 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: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1183.152265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.152265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.607513 (E_RNA) where: Base-Base interactions energy: -831.319 where: short stacking energy: -338.966 Base-Backbone interact. energy: -3.043 local terms energy: -349.245207 where: bonds (distance) C4'-P energy: -66.416 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -85.938 flat angles P-C4'-P energy: -42.437 tors. eta vs tors. theta energy: -100.305 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: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1055.168018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.168018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.883768 (E_RNA) where: Base-Base interactions energy: -681.665 where: short stacking energy: -327.897 Base-Backbone interact. energy: 0.608 local terms energy: -380.826713 where: bonds (distance) C4'-P energy: -80.795 bonds (distance) P-C4' energy: -70.492 flat angles C4'-P-C4' energy: -79.545 flat angles P-C4'-P energy: -58.645 tors. eta vs tors. theta energy: -91.350 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1049.096269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.096269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.443254 (E_RNA) where: Base-Base interactions energy: -727.672 where: short stacking energy: -332.950 Base-Backbone interact. energy: 5.115 local terms energy: -328.885946 where: bonds (distance) C4'-P energy: -57.351 bonds (distance) P-C4' energy: -60.188 flat angles C4'-P-C4' energy: -79.781 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -87.164 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: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -962.276907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.276907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.097605 (E_RNA) where: Base-Base interactions energy: -625.352 where: short stacking energy: -284.859 Base-Backbone interact. energy: -1.042 local terms energy: -337.703815 where: bonds (distance) C4'-P energy: -77.962 bonds (distance) P-C4' energy: -71.326 flat angles C4'-P-C4' energy: -62.079 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -87.549 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -862.758176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.758176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.820642 (E_RNA) where: Base-Base interactions energy: -545.543 where: short stacking energy: -231.432 Base-Backbone interact. energy: -2.916 local terms energy: -318.361051 where: bonds (distance) C4'-P energy: -84.133 bonds (distance) P-C4' energy: -81.075 flat angles C4'-P-C4' energy: -68.061 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -53.100 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: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -889.631019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.631019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.984143 (E_RNA) where: Base-Base interactions energy: -574.859 where: short stacking energy: -240.905 Base-Backbone interact. energy: -1.912 local terms energy: -314.212762 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -67.989 flat angles C4'-P-C4' energy: -74.000 flat angles P-C4'-P energy: -50.096 tors. eta vs tors. theta energy: -65.448 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1486.671568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.671568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.415485 (E_RNA) where: Base-Base interactions energy: -1007.646 where: short stacking energy: -436.408 Base-Backbone interact. energy: -1.096 local terms energy: -479.673896 where: bonds (distance) C4'-P energy: -96.257 bonds (distance) P-C4' energy: -83.410 flat angles C4'-P-C4' energy: -95.763 flat angles P-C4'-P energy: -70.972 tors. eta vs tors. theta energy: -133.273 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: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1420.200435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.200435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.514012 (E_RNA) where: Base-Base interactions energy: -973.658 where: short stacking energy: -413.896 Base-Backbone interact. energy: 0.532 local terms energy: -452.387429 where: bonds (distance) C4'-P energy: -81.711 bonds (distance) P-C4' energy: -83.647 flat angles C4'-P-C4' energy: -100.887 flat angles P-C4'-P energy: -66.345 tors. eta vs tors. theta energy: -119.798 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1361.820896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.820896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.775301 (E_RNA) where: Base-Base interactions energy: -945.429 where: short stacking energy: -415.316 Base-Backbone interact. energy: 0.042 local terms energy: -422.388106 where: bonds (distance) C4'-P energy: -81.560 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -97.582 flat angles P-C4'-P energy: -57.986 tors. eta vs tors. theta energy: -126.021 Dist. restrs. and SS energy: 5.954 (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: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1180.269808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.269808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.034813 (E_RNA) where: Base-Base interactions energy: -764.434 where: short stacking energy: -342.798 Base-Backbone interact. energy: -3.040 local terms energy: -413.560727 where: bonds (distance) C4'-P energy: -83.338 bonds (distance) P-C4' energy: -77.979 flat angles C4'-P-C4' energy: -88.465 flat angles P-C4'-P energy: -63.289 tors. eta vs tors. theta energy: -100.489 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: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1201.515235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.515235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.365911 (E_RNA) where: Base-Base interactions energy: -806.883 where: short stacking energy: -334.347 Base-Backbone interact. energy: -0.958 local terms energy: -395.524472 where: bonds (distance) C4'-P energy: -76.545 bonds (distance) P-C4' energy: -79.627 flat angles C4'-P-C4' energy: -93.166 flat angles P-C4'-P energy: -53.608 tors. eta vs tors. theta energy: -92.578 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: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1058.312154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.312154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.964993 (E_RNA) where: Base-Base interactions energy: -664.836 where: short stacking energy: -298.480 Base-Backbone interact. energy: -1.295 local terms energy: -396.834172 where: bonds (distance) C4'-P energy: -85.404 bonds (distance) P-C4' energy: -87.918 flat angles C4'-P-C4' energy: -86.826 flat angles P-C4'-P energy: -51.055 tors. eta vs tors. theta energy: -85.631 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1050.426374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.426374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.238133 (E_RNA) where: Base-Base interactions energy: -695.490 where: short stacking energy: -295.536 Base-Backbone interact. energy: -0.736 local terms energy: -356.012740 where: bonds (distance) C4'-P energy: -81.464 bonds (distance) P-C4' energy: -78.938 flat angles C4'-P-C4' energy: -73.907 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -76.787 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: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -968.197574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.197574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.402815 (E_RNA) where: Base-Base interactions energy: -623.687 where: short stacking energy: -280.357 Base-Backbone interact. energy: 0.182 local terms energy: -345.897193 where: bonds (distance) C4'-P energy: -74.468 bonds (distance) P-C4' energy: -59.894 flat angles C4'-P-C4' energy: -77.730 flat angles P-C4'-P energy: -44.292 tors. eta vs tors. theta energy: -89.514 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: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -913.505913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.505913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.672636 (E_RNA) where: Base-Base interactions energy: -603.447 where: short stacking energy: -262.197 Base-Backbone interact. energy: -1.520 local terms energy: -309.705787 where: bonds (distance) C4'-P energy: -60.639 bonds (distance) P-C4' energy: -65.080 flat angles C4'-P-C4' energy: -78.210 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -66.033 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -909.508387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.508387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.890949 (E_RNA) where: Base-Base interactions energy: -587.839 where: short stacking energy: -248.114 Base-Backbone interact. energy: -1.682 local terms energy: -326.369815 where: bonds (distance) C4'-P energy: -59.218 bonds (distance) P-C4' energy: -81.550 flat angles C4'-P-C4' energy: -74.443 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -72.505 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: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1442.415454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.415454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.428493 (E_RNA) where: Base-Base interactions energy: -971.826 where: short stacking energy: -416.696 Base-Backbone interact. energy: -1.848 local terms energy: -471.754473 where: bonds (distance) C4'-P energy: -84.834 bonds (distance) P-C4' energy: -91.557 flat angles C4'-P-C4' energy: -99.754 flat angles P-C4'-P energy: -67.882 tors. eta vs tors. theta energy: -127.728 Dist. restrs. and SS energy: 3.013 (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: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1417.629345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.629345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.885059 (E_RNA) where: Base-Base interactions energy: -970.925 where: short stacking energy: -418.418 Base-Backbone interact. energy: -1.621 local terms energy: -450.339062 where: bonds (distance) C4'-P energy: -85.729 bonds (distance) P-C4' energy: -80.777 flat angles C4'-P-C4' energy: -93.950 flat angles P-C4'-P energy: -61.077 tors. eta vs tors. theta energy: -128.805 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1341.792176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.792176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.216297 (E_RNA) where: Base-Base interactions energy: -903.013 where: short stacking energy: -385.244 Base-Backbone interact. energy: 0.492 local terms energy: -444.695197 where: bonds (distance) C4'-P energy: -84.867 bonds (distance) P-C4' energy: -96.613 flat angles C4'-P-C4' energy: -87.266 flat angles P-C4'-P energy: -62.715 tors. eta vs tors. theta energy: -113.234 Dist. restrs. and SS energy: 5.424 (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: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1172.438642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.438642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.601696 (E_RNA) where: Base-Base interactions energy: -772.815 where: short stacking energy: -346.261 Base-Backbone interact. energy: -2.039 local terms energy: -399.747575 where: bonds (distance) C4'-P energy: -83.876 bonds (distance) P-C4' energy: -86.847 flat angles C4'-P-C4' energy: -86.096 flat angles P-C4'-P energy: -56.111 tors. eta vs tors. theta energy: -86.817 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1198.107890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.107890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.125801 (E_RNA) where: Base-Base interactions energy: -791.088 where: short stacking energy: -344.725 Base-Backbone interact. energy: -0.352 local terms energy: -407.686059 where: bonds (distance) C4'-P energy: -73.871 bonds (distance) P-C4' energy: -77.077 flat angles C4'-P-C4' energy: -91.420 flat angles P-C4'-P energy: -62.044 tors. eta vs tors. theta energy: -103.273 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1070.078863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.078863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.602943 (E_RNA) where: Base-Base interactions energy: -693.054 where: short stacking energy: -305.594 Base-Backbone interact. energy: 1.804 local terms energy: -379.353015 where: bonds (distance) C4'-P energy: -68.271 bonds (distance) P-C4' energy: -81.827 flat angles C4'-P-C4' energy: -91.886 flat angles P-C4'-P energy: -47.903 tors. eta vs tors. theta energy: -89.466 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: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1059.268514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.268514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.337719 (E_RNA) where: Base-Base interactions energy: -685.936 where: short stacking energy: -308.611 Base-Backbone interact. energy: -1.967 local terms energy: -372.434181 where: bonds (distance) C4'-P energy: -85.408 bonds (distance) P-C4' energy: -77.771 flat angles C4'-P-C4' energy: -71.563 flat angles P-C4'-P energy: -56.205 tors. eta vs tors. theta energy: -81.487 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: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -970.005811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.005811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.637931 (E_RNA) where: Base-Base interactions energy: -641.331 where: short stacking energy: -285.740 Base-Backbone interact. energy: -0.229 local terms energy: -330.077577 where: bonds (distance) C4'-P energy: -79.629 bonds (distance) P-C4' energy: -67.821 flat angles C4'-P-C4' energy: -66.201 flat angles P-C4'-P energy: -45.910 tors. eta vs tors. theta energy: -70.516 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -944.373389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.373389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.028085 (E_RNA) where: Base-Base interactions energy: -646.085 where: short stacking energy: -276.712 Base-Backbone interact. energy: 1.278 local terms energy: -300.220912 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -76.723 flat angles C4'-P-C4' energy: -68.255 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -893.175725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.175725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.606457 (E_RNA) where: Base-Base interactions energy: -583.007 where: short stacking energy: -236.911 Base-Backbone interact. energy: -0.917 local terms energy: -313.682416 where: bonds (distance) C4'-P energy: -68.293 bonds (distance) P-C4' energy: -81.459 flat angles C4'-P-C4' energy: -64.658 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -53.907 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1445.403532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.403532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.819062 (E_RNA) where: Base-Base interactions energy: -992.848 where: short stacking energy: -412.977 Base-Backbone interact. energy: 3.891 local terms energy: -458.861770 where: bonds (distance) C4'-P energy: -92.005 bonds (distance) P-C4' energy: -88.624 flat angles C4'-P-C4' energy: -96.153 flat angles P-C4'-P energy: -64.983 tors. eta vs tors. theta energy: -117.097 Dist. restrs. and SS energy: 2.416 (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: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1441.732379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.732379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.738172 (E_RNA) where: Base-Base interactions energy: -985.202 where: short stacking energy: -415.684 Base-Backbone interact. energy: -2.486 local terms energy: -460.049620 where: bonds (distance) C4'-P energy: -82.767 bonds (distance) P-C4' energy: -86.981 flat angles C4'-P-C4' energy: -99.125 flat angles P-C4'-P energy: -70.592 tors. eta vs tors. theta energy: -120.585 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1348.634302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.634302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.212985 (E_RNA) where: Base-Base interactions energy: -910.170 where: short stacking energy: -384.124 Base-Backbone interact. energy: -0.714 local terms energy: -442.329027 where: bonds (distance) C4'-P energy: -72.799 bonds (distance) P-C4' energy: -89.842 flat angles C4'-P-C4' energy: -94.815 flat angles P-C4'-P energy: -64.947 tors. eta vs tors. theta energy: -119.925 Dist. restrs. and SS energy: 4.579 (S_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: 112 Temperature: 1.050000 Total energy: -1192.431151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.431151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.907232 (E_RNA) where: Base-Base interactions energy: -775.043 where: short stacking energy: -351.973 Base-Backbone interact. energy: -0.754 local terms energy: -417.110556 where: bonds (distance) C4'-P energy: -87.831 bonds (distance) P-C4' energy: -85.202 flat angles C4'-P-C4' energy: -89.296 flat angles P-C4'-P energy: -59.888 tors. eta vs tors. theta energy: -94.894 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: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1208.294033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.294033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.931787 (E_RNA) where: Base-Base interactions energy: -818.863 where: short stacking energy: -357.086 Base-Backbone interact. energy: -2.083 local terms energy: -387.985551 where: bonds (distance) C4'-P energy: -65.660 bonds (distance) P-C4' energy: -67.566 flat angles C4'-P-C4' energy: -100.260 flat angles P-C4'-P energy: -48.367 tors. eta vs tors. theta energy: -106.132 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: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1110.840289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.840289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.227184 (E_RNA) where: Base-Base interactions energy: -729.308 where: short stacking energy: -315.720 Base-Backbone interact. energy: 0.185 local terms energy: -382.103803 where: bonds (distance) C4'-P energy: -60.945 bonds (distance) P-C4' energy: -84.938 flat angles C4'-P-C4' energy: -87.428 flat angles P-C4'-P energy: -59.711 tors. eta vs tors. theta energy: -89.082 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: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1036.062937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.062937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.898998 (E_RNA) where: Base-Base interactions energy: -693.501 where: short stacking energy: -294.348 Base-Backbone interact. energy: -0.602 local terms energy: -342.796228 where: bonds (distance) C4'-P energy: -66.252 bonds (distance) P-C4' energy: -69.366 flat angles C4'-P-C4' energy: -79.617 flat angles P-C4'-P energy: -50.022 tors. eta vs tors. theta energy: -77.539 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -925.012151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.012151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.788752 (E_RNA) where: Base-Base interactions energy: -595.577 where: short stacking energy: -278.269 Base-Backbone interact. energy: -2.179 local terms energy: -329.033337 where: bonds (distance) C4'-P energy: -63.707 bonds (distance) P-C4' energy: -81.043 flat angles C4'-P-C4' energy: -77.387 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -62.307 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -919.060260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.060260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.397001 (E_RNA) where: Base-Base interactions energy: -609.720 where: short stacking energy: -277.976 Base-Backbone interact. energy: -0.475 local terms energy: -312.202959 where: bonds (distance) C4'-P energy: -70.657 bonds (distance) P-C4' energy: -67.823 flat angles C4'-P-C4' energy: -70.606 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -65.695 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -891.705453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.705453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.144793 (E_RNA) where: Base-Base interactions energy: -581.002 where: short stacking energy: -253.965 Base-Backbone interact. energy: -2.063 local terms energy: -312.079842 where: bonds (distance) C4'-P energy: -70.547 bonds (distance) P-C4' energy: -62.628 flat angles C4'-P-C4' energy: -70.226 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -67.853 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1484.273272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.273272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.119655 (E_RNA) where: Base-Base interactions energy: -1033.629 where: short stacking energy: -439.239 Base-Backbone interact. energy: -3.048 local terms energy: -450.443118 where: bonds (distance) C4'-P energy: -82.249 bonds (distance) P-C4' energy: -91.398 flat angles C4'-P-C4' energy: -92.110 flat angles P-C4'-P energy: -59.052 tors. eta vs tors. theta energy: -125.634 Dist. restrs. and SS energy: 2.846 (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: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1409.026656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.026656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.031901 (E_RNA) where: Base-Base interactions energy: -973.776 where: short stacking energy: -394.252 Base-Backbone interact. energy: 0.945 local terms energy: -442.200970 where: bonds (distance) C4'-P energy: -75.754 bonds (distance) P-C4' energy: -83.700 flat angles C4'-P-C4' energy: -98.338 flat angles P-C4'-P energy: -72.447 tors. eta vs tors. theta energy: -111.963 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1377.745605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.745605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.397688 (E_RNA) where: Base-Base interactions energy: -932.852 where: short stacking energy: -387.758 Base-Backbone interact. energy: -1.056 local terms energy: -449.489855 where: bonds (distance) C4'-P energy: -89.518 bonds (distance) P-C4' energy: -88.750 flat angles C4'-P-C4' energy: -91.861 flat angles P-C4'-P energy: -60.347 tors. eta vs tors. theta energy: -119.014 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1240.914853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.914853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.560509 (E_RNA) where: Base-Base interactions energy: -842.334 where: short stacking energy: -366.611 Base-Backbone interact. energy: -1.069 local terms energy: -399.157983 where: bonds (distance) C4'-P energy: -79.443 bonds (distance) P-C4' energy: -75.333 flat angles C4'-P-C4' energy: -88.173 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -103.669 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1169.131539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.131539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.064381 (E_RNA) where: Base-Base interactions energy: -761.467 where: short stacking energy: -346.145 Base-Backbone interact. energy: -2.032 local terms energy: -407.565602 where: bonds (distance) C4'-P energy: -72.128 bonds (distance) P-C4' energy: -88.809 flat angles C4'-P-C4' energy: -86.297 flat angles P-C4'-P energy: -51.577 tors. eta vs tors. theta energy: -108.755 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1059.727509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.727509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.866362 (E_RNA) where: Base-Base interactions energy: -676.170 where: short stacking energy: -288.442 Base-Backbone interact. energy: 0.769 local terms energy: -385.465346 where: bonds (distance) C4'-P energy: -72.637 bonds (distance) P-C4' energy: -81.860 flat angles C4'-P-C4' energy: -93.087 flat angles P-C4'-P energy: -66.993 tors. eta vs tors. theta energy: -70.889 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1045.889967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.889967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.241523 (E_RNA) where: Base-Base interactions energy: -666.000 where: short stacking energy: -309.544 Base-Backbone interact. energy: -1.343 local terms energy: -378.898993 where: bonds (distance) C4'-P energy: -73.662 bonds (distance) P-C4' energy: -83.808 flat angles C4'-P-C4' energy: -73.681 flat angles P-C4'-P energy: -56.151 tors. eta vs tors. theta energy: -91.597 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: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -964.046197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.046197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.353269 (E_RNA) where: Base-Base interactions energy: -621.282 where: short stacking energy: -284.497 Base-Backbone interact. energy: 0.162 local terms energy: -344.233392 where: bonds (distance) C4'-P energy: -64.855 bonds (distance) P-C4' energy: -73.040 flat angles C4'-P-C4' energy: -81.005 flat angles P-C4'-P energy: -53.244 tors. eta vs tors. theta energy: -72.090 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -916.724110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.724110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.845239 (E_RNA) where: Base-Base interactions energy: -592.942 where: short stacking energy: -282.351 Base-Backbone interact. energy: 2.144 local terms energy: -333.047601 where: bonds (distance) C4'-P energy: -63.598 bonds (distance) P-C4' energy: -70.829 flat angles C4'-P-C4' energy: -75.950 flat angles P-C4'-P energy: -45.511 tors. eta vs tors. theta energy: -77.159 Dist. restrs. and SS energy: 7.121 (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: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -888.337585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.337585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.602206 (E_RNA) where: Base-Base interactions energy: -588.143 where: short stacking energy: -248.427 Base-Backbone interact. energy: -0.760 local terms energy: -300.699022 where: bonds (distance) C4'-P energy: -75.436 bonds (distance) P-C4' energy: -69.084 flat angles C4'-P-C4' energy: -69.597 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -53.464 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: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1450.930255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.930255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.796233 (E_RNA) where: Base-Base interactions energy: -996.034 where: short stacking energy: -434.031 Base-Backbone interact. energy: -1.822 local terms energy: -453.939899 where: bonds (distance) C4'-P energy: -76.136 bonds (distance) P-C4' energy: -84.094 flat angles C4'-P-C4' energy: -98.571 flat angles P-C4'-P energy: -58.361 tors. eta vs tors. theta energy: -136.779 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: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1390.028581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.028581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.466307 (E_RNA) where: Base-Base interactions energy: -958.192 where: short stacking energy: -398.568 Base-Backbone interact. energy: -1.930 local terms energy: -438.344160 where: bonds (distance) C4'-P energy: -63.176 bonds (distance) P-C4' energy: -85.044 flat angles C4'-P-C4' energy: -102.223 flat angles P-C4'-P energy: -63.664 tors. eta vs tors. theta energy: -124.238 Dist. restrs. and SS energy: 8.438 (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: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1379.103892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.103892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.394388 (E_RNA) where: Base-Base interactions energy: -919.602 where: short stacking energy: -399.054 Base-Backbone interact. energy: -0.809 local terms energy: -464.983368 where: bonds (distance) C4'-P energy: -86.670 bonds (distance) P-C4' energy: -73.972 flat angles C4'-P-C4' energy: -101.660 flat angles P-C4'-P energy: -76.148 tors. eta vs tors. theta energy: -126.534 Dist. restrs. and SS energy: 6.290 (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: 114 Temperature: 1.050000 Total energy: -1268.262452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.262452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.163698 (E_RNA) where: Base-Base interactions energy: -851.597 where: short stacking energy: -375.483 Base-Backbone interact. energy: -2.825 local terms energy: -415.742235 where: bonds (distance) C4'-P energy: -79.599 bonds (distance) P-C4' energy: -72.092 flat angles C4'-P-C4' energy: -79.163 flat angles P-C4'-P energy: -77.586 tors. eta vs tors. theta energy: -107.303 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1119.314290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.314290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.404107 (E_RNA) where: Base-Base interactions energy: -732.399 where: short stacking energy: -328.663 Base-Backbone interact. energy: -1.518 local terms energy: -386.487351 where: bonds (distance) C4'-P energy: -73.641 bonds (distance) P-C4' energy: -73.622 flat angles C4'-P-C4' energy: -83.389 flat angles P-C4'-P energy: -60.633 tors. eta vs tors. theta energy: -95.203 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1059.667292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.667292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.203571 (E_RNA) where: Base-Base interactions energy: -710.930 where: short stacking energy: -300.947 Base-Backbone interact. energy: -2.326 local terms energy: -346.947627 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -74.326 flat angles C4'-P-C4' energy: -85.020 flat angles P-C4'-P energy: -55.400 tors. eta vs tors. theta energy: -77.102 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1020.590279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.590279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.402318 (E_RNA) where: Base-Base interactions energy: -679.372 where: short stacking energy: -290.698 Base-Backbone interact. energy: -0.187 local terms energy: -341.843398 where: bonds (distance) C4'-P energy: -65.124 bonds (distance) P-C4' energy: -73.142 flat angles C4'-P-C4' energy: -66.858 flat angles P-C4'-P energy: -52.326 tors. eta vs tors. theta energy: -84.393 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -942.254938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.254938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.406986 (E_RNA) where: Base-Base interactions energy: -599.410 where: short stacking energy: -267.333 Base-Backbone interact. energy: -2.296 local terms energy: -342.701708 where: bonds (distance) C4'-P energy: -74.441 bonds (distance) P-C4' energy: -75.195 flat angles C4'-P-C4' energy: -75.284 flat angles P-C4'-P energy: -45.887 tors. eta vs tors. theta energy: -71.895 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -938.853168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.853168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.106350 (E_RNA) where: Base-Base interactions energy: -612.624 where: short stacking energy: -270.653 Base-Backbone interact. energy: -1.881 local terms energy: -326.601531 where: bonds (distance) C4'-P energy: -66.604 bonds (distance) P-C4' energy: -75.055 flat angles C4'-P-C4' energy: -65.884 flat angles P-C4'-P energy: -54.413 tors. eta vs tors. theta energy: -64.646 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -899.315730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.315730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.272124 (E_RNA) where: Base-Base interactions energy: -566.026 where: short stacking energy: -246.913 Base-Backbone interact. energy: 0.990 local terms energy: -339.236003 where: bonds (distance) C4'-P energy: -65.889 bonds (distance) P-C4' energy: -77.007 flat angles C4'-P-C4' energy: -71.414 flat angles P-C4'-P energy: -61.275 tors. eta vs tors. theta energy: -63.651 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1458.733238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.733238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.360589 (E_RNA) where: Base-Base interactions energy: -993.369 where: short stacking energy: -425.213 Base-Backbone interact. energy: -2.268 local terms energy: -463.724174 where: bonds (distance) C4'-P energy: -80.400 bonds (distance) P-C4' energy: -92.093 flat angles C4'-P-C4' energy: -104.364 flat angles P-C4'-P energy: -62.358 tors. eta vs tors. theta energy: -124.509 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1447.135797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.135797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.015780 (E_RNA) where: Base-Base interactions energy: -964.456 where: short stacking energy: -415.525 Base-Backbone interact. energy: -2.304 local terms energy: -490.256043 where: bonds (distance) C4'-P energy: -87.023 bonds (distance) P-C4' energy: -101.297 flat angles C4'-P-C4' energy: -96.243 flat angles P-C4'-P energy: -76.328 tors. eta vs tors. theta energy: -129.365 Dist. restrs. and SS energy: 9.880 (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: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1368.546236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.546236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.643577 (E_RNA) where: Base-Base interactions energy: -905.272 where: short stacking energy: -389.309 Base-Backbone interact. energy: -1.608 local terms energy: -465.763360 where: bonds (distance) C4'-P energy: -84.644 bonds (distance) P-C4' energy: -89.896 flat angles C4'-P-C4' energy: -100.679 flat angles P-C4'-P energy: -68.930 tors. eta vs tors. theta energy: -121.615 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: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1244.669295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.669295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.155283 (E_RNA) where: Base-Base interactions energy: -837.529 where: short stacking energy: -377.763 Base-Backbone interact. energy: -2.623 local terms energy: -407.003665 where: bonds (distance) C4'-P energy: -74.686 bonds (distance) P-C4' energy: -75.514 flat angles C4'-P-C4' energy: -90.166 flat angles P-C4'-P energy: -55.309 tors. eta vs tors. theta energy: -111.329 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: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1094.904561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.904561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.879087 (E_RNA) where: Base-Base interactions energy: -711.849 where: short stacking energy: -292.430 Base-Backbone interact. energy: -2.721 local terms energy: -381.309510 where: bonds (distance) C4'-P energy: -72.605 bonds (distance) P-C4' energy: -96.109 flat angles C4'-P-C4' energy: -73.538 flat angles P-C4'-P energy: -65.823 tors. eta vs tors. theta energy: -73.234 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1096.420260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.420260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.919351 (E_RNA) where: Base-Base interactions energy: -718.069 where: short stacking energy: -326.208 Base-Backbone interact. energy: -1.980 local terms energy: -376.870515 where: bonds (distance) C4'-P energy: -71.470 bonds (distance) P-C4' energy: -82.294 flat angles C4'-P-C4' energy: -88.541 flat angles P-C4'-P energy: -53.047 tors. eta vs tors. theta energy: -81.519 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: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1043.016941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.016941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.927183 (E_RNA) where: Base-Base interactions energy: -675.467 where: short stacking energy: -311.152 Base-Backbone interact. energy: -2.098 local terms energy: -368.362352 where: bonds (distance) C4'-P energy: -67.197 bonds (distance) P-C4' energy: -85.660 flat angles C4'-P-C4' energy: -94.729 flat angles P-C4'-P energy: -51.037 tors. eta vs tors. theta energy: -69.739 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: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -951.424106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.424106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.403436 (E_RNA) where: Base-Base interactions energy: -612.804 where: short stacking energy: -257.232 Base-Backbone interact. energy: -1.324 local terms energy: -338.275552 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -81.868 flat angles C4'-P-C4' energy: -72.255 flat angles P-C4'-P energy: -56.866 tors. eta vs tors. theta energy: -78.152 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: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -948.363894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.363894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.838077 (E_RNA) where: Base-Base interactions energy: -593.209 where: short stacking energy: -265.148 Base-Backbone interact. energy: 1.889 local terms energy: -360.517919 where: bonds (distance) C4'-P energy: -86.995 bonds (distance) P-C4' energy: -67.446 flat angles C4'-P-C4' energy: -64.454 flat angles P-C4'-P energy: -66.538 tors. eta vs tors. theta energy: -75.085 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: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -882.283658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.283658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.267087 (E_RNA) where: Base-Base interactions energy: -587.628 where: short stacking energy: -258.153 Base-Backbone interact. energy: -2.107 local terms energy: -295.531274 where: bonds (distance) C4'-P energy: -55.048 bonds (distance) P-C4' energy: -59.988 flat angles C4'-P-C4' energy: -81.167 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -68.608 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: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1445.375611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.375611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.234714 (E_RNA) where: Base-Base interactions energy: -975.179 where: short stacking energy: -415.304 Base-Backbone interact. energy: -3.057 local terms energy: -467.999137 where: bonds (distance) C4'-P energy: -92.921 bonds (distance) P-C4' energy: -83.354 flat angles C4'-P-C4' energy: -92.040 flat angles P-C4'-P energy: -68.364 tors. eta vs tors. theta energy: -131.321 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: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1443.091024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.091024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.081275 (E_RNA) where: Base-Base interactions energy: -977.757 where: short stacking energy: -413.680 Base-Backbone interact. energy: -0.590 local terms energy: -471.735205 where: bonds (distance) C4'-P energy: -85.251 bonds (distance) P-C4' energy: -90.214 flat angles C4'-P-C4' energy: -94.660 flat angles P-C4'-P energy: -66.334 tors. eta vs tors. theta energy: -135.276 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1345.949466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.949466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.868679 (E_RNA) where: Base-Base interactions energy: -913.368 where: short stacking energy: -392.344 Base-Backbone interact. energy: -0.914 local terms energy: -436.586459 where: bonds (distance) C4'-P energy: -83.459 bonds (distance) P-C4' energy: -75.879 flat angles C4'-P-C4' energy: -92.782 flat angles P-C4'-P energy: -57.916 tors. eta vs tors. theta energy: -126.551 Dist. restrs. and SS energy: 4.919 (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: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1216.012058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.012058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.027213 (E_RNA) where: Base-Base interactions energy: -800.943 where: short stacking energy: -348.123 Base-Backbone interact. energy: -1.613 local terms energy: -417.470769 where: bonds (distance) C4'-P energy: -78.775 bonds (distance) P-C4' energy: -79.701 flat angles C4'-P-C4' energy: -96.294 flat angles P-C4'-P energy: -62.194 tors. eta vs tors. theta energy: -100.506 Dist. restrs. and SS energy: 4.015 (S_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: -1170.836464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.836464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.420755 (E_RNA) where: Base-Base interactions energy: -780.783 where: short stacking energy: -360.138 Base-Backbone interact. energy: -2.705 local terms energy: -388.933279 where: bonds (distance) C4'-P energy: -71.415 bonds (distance) P-C4' energy: -62.833 flat angles C4'-P-C4' energy: -83.725 flat angles P-C4'-P energy: -63.589 tors. eta vs tors. theta energy: -107.372 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: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1105.004236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.004236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.753551 (E_RNA) where: Base-Base interactions energy: -723.747 where: short stacking energy: -326.181 Base-Backbone interact. energy: -1.381 local terms energy: -380.626343 where: bonds (distance) C4'-P energy: -82.213 bonds (distance) P-C4' energy: -68.940 flat angles C4'-P-C4' energy: -83.508 flat angles P-C4'-P energy: -53.028 tors. eta vs tors. theta energy: -92.937 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: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -987.043785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.043785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.846484 (E_RNA) where: Base-Base interactions energy: -641.483 where: short stacking energy: -277.119 Base-Backbone interact. energy: -2.191 local terms energy: -346.172788 where: bonds (distance) C4'-P energy: -72.048 bonds (distance) P-C4' energy: -78.738 flat angles C4'-P-C4' energy: -72.986 flat angles P-C4'-P energy: -48.347 tors. eta vs tors. theta energy: -74.055 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -973.875865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.875865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.053735 (E_RNA) where: Base-Base interactions energy: -615.658 where: short stacking energy: -272.295 Base-Backbone interact. energy: -1.880 local terms energy: -358.515422 where: bonds (distance) C4'-P energy: -71.256 bonds (distance) P-C4' energy: -78.772 flat angles C4'-P-C4' energy: -80.664 flat angles P-C4'-P energy: -53.170 tors. eta vs tors. theta energy: -74.654 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -927.996282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.996282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.697874 (E_RNA) where: Base-Base interactions energy: -602.729 where: short stacking energy: -261.584 Base-Backbone interact. energy: -2.690 local terms energy: -325.278816 where: bonds (distance) C4'-P energy: -72.458 bonds (distance) P-C4' energy: -67.414 flat angles C4'-P-C4' energy: -77.362 flat angles P-C4'-P energy: -43.642 tors. eta vs tors. theta energy: -64.402 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -875.390374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.390374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.792195 (E_RNA) where: Base-Base interactions energy: -576.316 where: short stacking energy: -255.183 Base-Backbone interact. energy: -1.421 local terms energy: -301.055217 where: bonds (distance) C4'-P energy: -67.055 bonds (distance) P-C4' energy: -70.917 flat angles C4'-P-C4' energy: -62.690 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -61.770 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: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1456.750383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.750383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.582361 (E_RNA) where: Base-Base interactions energy: -997.504 where: short stacking energy: -464.183 Base-Backbone interact. energy: -2.273 local terms energy: -457.805392 where: bonds (distance) C4'-P energy: -71.594 bonds (distance) P-C4' energy: -87.275 flat angles C4'-P-C4' energy: -98.442 flat angles P-C4'-P energy: -68.811 tors. eta vs tors. theta energy: -131.684 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: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1420.299504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.299504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.424808 (E_RNA) where: Base-Base interactions energy: -990.916 where: short stacking energy: -414.802 Base-Backbone interact. energy: -0.580 local terms energy: -437.928360 where: bonds (distance) C4'-P energy: -68.083 bonds (distance) P-C4' energy: -87.185 flat angles C4'-P-C4' energy: -96.522 flat angles P-C4'-P energy: -59.439 tors. eta vs tors. theta energy: -126.700 Dist. restrs. and SS energy: 9.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1337.387098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.387098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.024728 (E_RNA) where: Base-Base interactions energy: -898.709 where: short stacking energy: -390.117 Base-Backbone interact. energy: -1.005 local terms energy: -442.311287 where: bonds (distance) C4'-P energy: -76.173 bonds (distance) P-C4' energy: -84.458 flat angles C4'-P-C4' energy: -89.147 flat angles P-C4'-P energy: -64.736 tors. eta vs tors. theta energy: -127.798 Dist. restrs. and SS energy: 4.638 (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: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1244.375952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.375952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.243127 (E_RNA) where: Base-Base interactions energy: -842.339 where: short stacking energy: -367.625 Base-Backbone interact. energy: -1.737 local terms energy: -402.167659 where: bonds (distance) C4'-P energy: -76.666 bonds (distance) P-C4' energy: -80.452 flat angles C4'-P-C4' energy: -80.297 flat angles P-C4'-P energy: -55.446 tors. eta vs tors. theta energy: -109.307 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1188.490410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.490410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.928570 (E_RNA) where: Base-Base interactions energy: -788.259 where: short stacking energy: -354.669 Base-Backbone interact. energy: -0.891 local terms energy: -399.778808 where: bonds (distance) C4'-P energy: -74.731 bonds (distance) P-C4' energy: -83.081 flat angles C4'-P-C4' energy: -88.374 flat angles P-C4'-P energy: -49.287 tors. eta vs tors. theta energy: -104.305 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1087.223654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.223654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.723369 (E_RNA) where: Base-Base interactions energy: -716.179 where: short stacking energy: -313.963 Base-Backbone interact. energy: -1.194 local terms energy: -371.350350 where: bonds (distance) C4'-P energy: -62.116 bonds (distance) P-C4' energy: -87.139 flat angles C4'-P-C4' energy: -73.181 flat angles P-C4'-P energy: -58.513 tors. eta vs tors. theta energy: -90.401 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -999.891581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.891581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.019349 (E_RNA) where: Base-Base interactions energy: -661.030 where: short stacking energy: -309.010 Base-Backbone interact. energy: -2.207 local terms energy: -341.782373 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -75.630 flat angles C4'-P-C4' energy: -78.932 flat angles P-C4'-P energy: -50.018 tors. eta vs tors. theta energy: -78.668 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -938.097655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.097655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.724289 (E_RNA) where: Base-Base interactions energy: -604.140 where: short stacking energy: -271.256 Base-Backbone interact. energy: -0.380 local terms energy: -335.204170 where: bonds (distance) C4'-P energy: -71.275 bonds (distance) P-C4' energy: -79.344 flat angles C4'-P-C4' energy: -76.243 flat angles P-C4'-P energy: -48.977 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -964.254187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.254187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.116852 (E_RNA) where: Base-Base interactions energy: -627.772 where: short stacking energy: -285.083 Base-Backbone interact. energy: 0.005 local terms energy: -344.349754 where: bonds (distance) C4'-P energy: -59.392 bonds (distance) P-C4' energy: -73.609 flat angles C4'-P-C4' energy: -83.888 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -85.600 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: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -902.842943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.842943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.157807 (E_RNA) where: Base-Base interactions energy: -571.406 where: short stacking energy: -246.152 Base-Backbone interact. energy: -1.046 local terms energy: -333.706129 where: bonds (distance) C4'-P energy: -77.264 bonds (distance) P-C4' energy: -76.233 flat angles C4'-P-C4' energy: -73.147 flat angles P-C4'-P energy: -43.250 tors. eta vs tors. theta energy: -63.812 Dist. restrs. and SS energy: 3.315 (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: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1453.997709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.997709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.494841 (E_RNA) where: Base-Base interactions energy: -999.950 where: short stacking energy: -444.003 Base-Backbone interact. energy: 1.304 local terms energy: -455.849088 where: bonds (distance) C4'-P energy: -70.795 bonds (distance) P-C4' energy: -88.288 flat angles C4'-P-C4' energy: -95.825 flat angles P-C4'-P energy: -62.727 tors. eta vs tors. theta energy: -138.214 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: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1412.420683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.420683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.646834 (E_RNA) where: Base-Base interactions energy: -955.102 where: short stacking energy: -416.719 Base-Backbone interact. energy: -2.003 local terms energy: -460.541545 where: bonds (distance) C4'-P energy: -83.448 bonds (distance) P-C4' energy: -79.174 flat angles C4'-P-C4' energy: -97.783 flat angles P-C4'-P energy: -67.893 tors. eta vs tors. theta energy: -132.244 Dist. restrs. and SS energy: 5.226 (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: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1338.205585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.205585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.646972 (E_RNA) where: Base-Base interactions energy: -902.357 where: short stacking energy: -390.045 Base-Backbone interact. energy: -1.273 local terms energy: -440.016808 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -86.306 flat angles C4'-P-C4' energy: -87.291 flat angles P-C4'-P energy: -62.751 tors. eta vs tors. theta energy: -120.113 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1239.623379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.623379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.613982 (E_RNA) where: Base-Base interactions energy: -829.202 where: short stacking energy: -371.382 Base-Backbone interact. energy: -0.538 local terms energy: -413.873660 where: bonds (distance) C4'-P energy: -85.440 bonds (distance) P-C4' energy: -82.924 flat angles C4'-P-C4' energy: -93.892 flat angles P-C4'-P energy: -46.257 tors. eta vs tors. theta energy: -105.360 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1175.237087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.237087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.234550 (E_RNA) where: Base-Base interactions energy: -779.672 where: short stacking energy: -361.547 Base-Backbone interact. energy: -2.048 local terms energy: -394.515194 where: bonds (distance) C4'-P energy: -82.553 bonds (distance) P-C4' energy: -80.922 flat angles C4'-P-C4' energy: -73.257 flat angles P-C4'-P energy: -47.938 tors. eta vs tors. theta energy: -109.846 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1126.832227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.832227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.455120 (E_RNA) where: Base-Base interactions energy: -736.593 where: short stacking energy: -330.077 Base-Backbone interact. energy: -1.363 local terms energy: -389.499632 where: bonds (distance) C4'-P energy: -63.876 bonds (distance) P-C4' energy: -85.600 flat angles C4'-P-C4' energy: -85.297 flat angles P-C4'-P energy: -61.460 tors. eta vs tors. theta energy: -93.267 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: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1032.836576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.836576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.687213 (E_RNA) where: Base-Base interactions energy: -648.161 where: short stacking energy: -275.866 Base-Backbone interact. energy: 2.253 local terms energy: -387.779279 where: bonds (distance) C4'-P energy: -79.874 bonds (distance) P-C4' energy: -78.536 flat angles C4'-P-C4' energy: -92.787 flat angles P-C4'-P energy: -67.341 tors. eta vs tors. theta energy: -69.241 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -963.879949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.879949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.538963 (E_RNA) where: Base-Base interactions energy: -624.459 where: short stacking energy: -268.480 Base-Backbone interact. energy: 0.727 local terms energy: -342.807559 where: bonds (distance) C4'-P energy: -70.537 bonds (distance) P-C4' energy: -64.019 flat angles C4'-P-C4' energy: -77.864 flat angles P-C4'-P energy: -56.025 tors. eta vs tors. theta energy: -74.361 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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -946.660234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.660234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.615468 (E_RNA) where: Base-Base interactions energy: -620.190 where: short stacking energy: -253.561 Base-Backbone interact. energy: 3.898 local terms energy: -335.322872 where: bonds (distance) C4'-P energy: -62.695 bonds (distance) P-C4' energy: -60.939 flat angles C4'-P-C4' energy: -85.074 flat angles P-C4'-P energy: -44.948 tors. eta vs tors. theta energy: -81.667 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -896.700610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.700610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.948139 (E_RNA) where: Base-Base interactions energy: -599.044 where: short stacking energy: -261.040 Base-Backbone interact. energy: -1.153 local terms energy: -297.750630 where: bonds (distance) C4'-P energy: -61.963 bonds (distance) P-C4' energy: -64.805 flat angles C4'-P-C4' energy: -72.304 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -62.846 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: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1458.542021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.542021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.136235 (E_RNA) where: Base-Base interactions energy: -993.918 where: short stacking energy: -416.475 Base-Backbone interact. energy: 0.271 local terms energy: -465.489900 where: bonds (distance) C4'-P energy: -81.393 bonds (distance) P-C4' energy: -93.360 flat angles C4'-P-C4' energy: -100.611 flat angles P-C4'-P energy: -62.755 tors. eta vs tors. theta energy: -127.372 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1418.148131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.148131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.810004 (E_RNA) where: Base-Base interactions energy: -959.856 where: short stacking energy: -384.255 Base-Backbone interact. energy: 1.280 local terms energy: -464.233734 where: bonds (distance) C4'-P energy: -95.273 bonds (distance) P-C4' energy: -72.958 flat angles C4'-P-C4' energy: -99.265 flat angles P-C4'-P energy: -71.385 tors. eta vs tors. theta energy: -125.353 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1373.657220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.657220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.015368 (E_RNA) where: Base-Base interactions energy: -927.532 where: short stacking energy: -409.900 Base-Backbone interact. energy: -0.280 local terms energy: -451.203619 where: bonds (distance) C4'-P energy: -79.115 bonds (distance) P-C4' energy: -92.665 flat angles C4'-P-C4' energy: -89.834 flat angles P-C4'-P energy: -60.941 tors. eta vs tors. theta energy: -128.648 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1246.406115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.406115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.838032 (E_RNA) where: Base-Base interactions energy: -835.569 where: short stacking energy: -381.233 Base-Backbone interact. energy: -1.164 local terms energy: -413.105374 where: bonds (distance) C4'-P energy: -70.713 bonds (distance) P-C4' energy: -75.229 flat angles C4'-P-C4' energy: -91.636 flat angles P-C4'-P energy: -53.636 tors. eta vs tors. theta energy: -121.891 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1184.095722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.095722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.602653 (E_RNA) where: Base-Base interactions energy: -791.569 where: short stacking energy: -341.827 Base-Backbone interact. energy: -0.101 local terms energy: -392.932715 where: bonds (distance) C4'-P energy: -79.293 bonds (distance) P-C4' energy: -72.463 flat angles C4'-P-C4' energy: -83.574 flat angles P-C4'-P energy: -53.424 tors. eta vs tors. theta energy: -104.179 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: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1039.810476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.810476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.804770 (E_RNA) where: Base-Base interactions energy: -681.304 where: short stacking energy: -321.698 Base-Backbone interact. energy: 0.386 local terms energy: -360.886592 where: bonds (distance) C4'-P energy: -63.927 bonds (distance) P-C4' energy: -78.627 flat angles C4'-P-C4' energy: -80.773 flat angles P-C4'-P energy: -48.445 tors. eta vs tors. theta energy: -89.114 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: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -981.793217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.793217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.062639 (E_RNA) where: Base-Base interactions energy: -621.025 where: short stacking energy: -274.697 Base-Backbone interact. energy: -0.939 local terms energy: -362.098729 where: bonds (distance) C4'-P energy: -81.592 bonds (distance) P-C4' energy: -77.894 flat angles C4'-P-C4' energy: -80.776 flat angles P-C4'-P energy: -51.519 tors. eta vs tors. theta energy: -70.318 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: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -963.136053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.136053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.600470 (E_RNA) where: Base-Base interactions energy: -646.519 where: short stacking energy: -284.350 Base-Backbone interact. energy: -0.905 local terms energy: -320.176413 where: bonds (distance) C4'-P energy: -65.200 bonds (distance) P-C4' energy: -61.939 flat angles C4'-P-C4' energy: -74.248 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -74.219 Dist. restrs. and SS energy: 4.464 (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: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -953.219746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.219746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.656549 (E_RNA) where: Base-Base interactions energy: -626.586 where: short stacking energy: -291.198 Base-Backbone interact. energy: 0.070 local terms energy: -328.140675 where: bonds (distance) C4'-P energy: -70.097 bonds (distance) P-C4' energy: -77.696 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -45.762 tors. eta vs tors. theta energy: -70.055 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -890.286290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.286290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.969313 (E_RNA) where: Base-Base interactions energy: -604.170 where: short stacking energy: -257.494 Base-Backbone interact. energy: 4.623 local terms energy: -293.422340 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -75.127 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -48.706 tors. eta vs tors. theta energy: -67.186 Dist. restrs. and SS energy: 2.683 (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: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1477.180218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.180218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.937267 (E_RNA) where: Base-Base interactions energy: -1004.627 where: short stacking energy: -410.447 Base-Backbone interact. energy: 0.616 local terms energy: -478.926441 where: bonds (distance) C4'-P energy: -85.683 bonds (distance) P-C4' energy: -97.094 flat angles C4'-P-C4' energy: -100.793 flat angles P-C4'-P energy: -69.992 tors. eta vs tors. theta energy: -125.364 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1430.406942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.406942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.845637 (E_RNA) where: Base-Base interactions energy: -981.051 where: short stacking energy: -425.082 Base-Backbone interact. energy: 0.544 local terms energy: -450.338590 where: bonds (distance) C4'-P energy: -78.373 bonds (distance) P-C4' energy: -84.974 flat angles C4'-P-C4' energy: -89.711 flat angles P-C4'-P energy: -63.962 tors. eta vs tors. theta energy: -133.319 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1351.103373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.103373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.757787 (E_RNA) where: Base-Base interactions energy: -911.923 where: short stacking energy: -388.230 Base-Backbone interact. energy: 0.461 local terms energy: -441.295270 where: bonds (distance) C4'-P energy: -74.299 bonds (distance) P-C4' energy: -81.221 flat angles C4'-P-C4' energy: -91.484 flat angles P-C4'-P energy: -65.974 tors. eta vs tors. theta energy: -128.317 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: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1235.663077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.663077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.150992 (E_RNA) where: Base-Base interactions energy: -814.375 where: short stacking energy: -356.121 Base-Backbone interact. energy: -1.196 local terms energy: -421.580261 where: bonds (distance) C4'-P energy: -80.172 bonds (distance) P-C4' energy: -85.401 flat angles C4'-P-C4' energy: -84.109 flat angles P-C4'-P energy: -60.989 tors. eta vs tors. theta energy: -110.909 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: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1213.661457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.661457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.905523 (E_RNA) where: Base-Base interactions energy: -779.704 where: short stacking energy: -355.658 Base-Backbone interact. energy: -1.031 local terms energy: -434.170356 where: bonds (distance) C4'-P energy: -82.487 bonds (distance) P-C4' energy: -79.303 flat angles C4'-P-C4' energy: -99.604 flat angles P-C4'-P energy: -63.908 tors. eta vs tors. theta energy: -108.868 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: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1048.460400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.460400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.292127 (E_RNA) where: Base-Base interactions energy: -665.787 where: short stacking energy: -317.350 Base-Backbone interact. energy: 0.659 local terms energy: -384.164141 where: bonds (distance) C4'-P energy: -74.715 bonds (distance) P-C4' energy: -84.868 flat angles C4'-P-C4' energy: -87.104 flat angles P-C4'-P energy: -50.692 tors. eta vs tors. theta energy: -86.785 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1007.831096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.831096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.155470 (E_RNA) where: Base-Base interactions energy: -646.764 where: short stacking energy: -291.757 Base-Backbone interact. energy: 2.839 local terms energy: -367.231405 where: bonds (distance) C4'-P energy: -79.836 bonds (distance) P-C4' energy: -64.784 flat angles C4'-P-C4' energy: -88.946 flat angles P-C4'-P energy: -53.542 tors. eta vs tors. theta energy: -80.122 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -973.651030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.651030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.110007 (E_RNA) where: Base-Base interactions energy: -644.142 where: short stacking energy: -292.018 Base-Backbone interact. energy: -1.352 local terms energy: -333.616365 where: bonds (distance) C4'-P energy: -65.380 bonds (distance) P-C4' energy: -67.579 flat angles C4'-P-C4' energy: -79.695 flat angles P-C4'-P energy: -49.125 tors. eta vs tors. theta energy: -71.837 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -948.646032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.646032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.690242 (E_RNA) where: Base-Base interactions energy: -619.183 where: short stacking energy: -271.446 Base-Backbone interact. energy: -0.946 local terms energy: -330.561032 where: bonds (distance) C4'-P energy: -57.838 bonds (distance) P-C4' energy: -67.704 flat angles C4'-P-C4' energy: -78.656 flat angles P-C4'-P energy: -48.189 tors. eta vs tors. theta energy: -78.174 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -911.950058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.950058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.228675 (E_RNA) where: Base-Base interactions energy: -582.860 where: short stacking energy: -229.016 Base-Backbone interact. energy: -0.071 local terms energy: -333.297417 where: bonds (distance) C4'-P energy: -81.080 bonds (distance) P-C4' energy: -67.394 flat angles C4'-P-C4' energy: -76.432 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -67.157 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1493.725382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.725382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.512680 (E_RNA) where: Base-Base interactions energy: -1026.821 where: short stacking energy: -416.541 Base-Backbone interact. energy: -2.182 local terms energy: -469.509663 where: bonds (distance) C4'-P energy: -79.302 bonds (distance) P-C4' energy: -83.675 flat angles C4'-P-C4' energy: -102.821 flat angles P-C4'-P energy: -67.109 tors. eta vs tors. theta energy: -136.603 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1424.063945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.063945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.623199 (E_RNA) where: Base-Base interactions energy: -973.998 where: short stacking energy: -397.195 Base-Backbone interact. energy: -1.345 local terms energy: -449.279850 where: bonds (distance) C4'-P energy: -77.766 bonds (distance) P-C4' energy: -84.288 flat angles C4'-P-C4' energy: -91.037 flat angles P-C4'-P energy: -69.320 tors. eta vs tors. theta energy: -126.869 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1350.276657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.276657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.061289 (E_RNA) where: Base-Base interactions energy: -921.756 where: short stacking energy: -402.213 Base-Backbone interact. energy: 3.089 local terms energy: -432.394195 where: bonds (distance) C4'-P energy: -83.045 bonds (distance) P-C4' energy: -67.998 flat angles C4'-P-C4' energy: -87.606 flat angles P-C4'-P energy: -69.883 tors. eta vs tors. theta energy: -123.863 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1269.368246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.368246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.263982 (E_RNA) where: Base-Base interactions energy: -846.548 where: short stacking energy: -375.807 Base-Backbone interact. energy: -0.696 local terms energy: -423.020397 where: bonds (distance) C4'-P energy: -76.900 bonds (distance) P-C4' energy: -84.452 flat angles C4'-P-C4' energy: -95.791 flat angles P-C4'-P energy: -55.402 tors. eta vs tors. theta energy: -110.475 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: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1191.241594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.241594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.770581 (E_RNA) where: Base-Base interactions energy: -804.049 where: short stacking energy: -351.370 Base-Backbone interact. energy: -1.115 local terms energy: -388.606693 where: bonds (distance) C4'-P energy: -68.784 bonds (distance) P-C4' energy: -60.684 flat angles C4'-P-C4' energy: -96.789 flat angles P-C4'-P energy: -64.653 tors. eta vs tors. theta energy: -97.696 Dist. restrs. and SS energy: 2.529 (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: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1031.121231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.121231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.123871 (E_RNA) where: Base-Base interactions energy: -674.080 where: short stacking energy: -284.832 Base-Backbone interact. energy: 0.900 local terms energy: -358.944315 where: bonds (distance) C4'-P energy: -82.633 bonds (distance) P-C4' energy: -74.963 flat angles C4'-P-C4' energy: -65.884 flat angles P-C4'-P energy: -56.057 tors. eta vs tors. theta energy: -79.407 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -973.850242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.850242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.221825 (E_RNA) where: Base-Base interactions energy: -630.285 where: short stacking energy: -278.071 Base-Backbone interact. energy: -1.220 local terms energy: -343.716388 where: bonds (distance) C4'-P energy: -68.041 bonds (distance) P-C4' energy: -76.173 flat angles C4'-P-C4' energy: -80.510 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -76.175 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: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -938.437624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.437624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.983656 (E_RNA) where: Base-Base interactions energy: -627.385 where: short stacking energy: -275.597 Base-Backbone interact. energy: -1.045 local terms energy: -310.552997 where: bonds (distance) C4'-P energy: -62.546 bonds (distance) P-C4' energy: -72.033 flat angles C4'-P-C4' energy: -69.297 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -70.661 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: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -958.356262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.356262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.775195 (E_RNA) where: Base-Base interactions energy: -621.695 where: short stacking energy: -269.622 Base-Backbone interact. energy: -2.121 local terms energy: -339.958878 where: bonds (distance) C4'-P energy: -74.827 bonds (distance) P-C4' energy: -69.969 flat angles C4'-P-C4' energy: -85.905 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -71.952 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -928.981211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.981211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.971764 (E_RNA) where: Base-Base interactions energy: -593.829 where: short stacking energy: -258.148 Base-Backbone interact. energy: -1.784 local terms energy: -338.359280 where: bonds (distance) C4'-P energy: -68.235 bonds (distance) P-C4' energy: -79.746 flat angles C4'-P-C4' energy: -75.463 flat angles P-C4'-P energy: -47.552 tors. eta vs tors. theta energy: -67.363 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1477.502520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.502520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.167131 (E_RNA) where: Base-Base interactions energy: -1041.498 where: short stacking energy: -423.742 Base-Backbone interact. energy: -2.657 local terms energy: -439.012147 where: bonds (distance) C4'-P energy: -82.982 bonds (distance) P-C4' energy: -66.803 flat angles C4'-P-C4' energy: -102.255 flat angles P-C4'-P energy: -62.924 tors. eta vs tors. theta energy: -124.048 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1443.608990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.608990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.386965 (E_RNA) where: Base-Base interactions energy: -969.265 where: short stacking energy: -412.071 Base-Backbone interact. energy: -1.618 local terms energy: -473.503888 where: bonds (distance) C4'-P energy: -83.738 bonds (distance) P-C4' energy: -94.896 flat angles C4'-P-C4' energy: -96.402 flat angles P-C4'-P energy: -67.975 tors. eta vs tors. theta energy: -130.492 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1347.828727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.828727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.232485 (E_RNA) where: Base-Base interactions energy: -914.351 where: short stacking energy: -395.900 Base-Backbone interact. energy: -0.661 local terms energy: -437.220886 where: bonds (distance) C4'-P energy: -83.527 bonds (distance) P-C4' energy: -88.244 flat angles C4'-P-C4' energy: -85.172 flat angles P-C4'-P energy: -61.221 tors. eta vs tors. theta energy: -119.058 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1275.911307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.911307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.824913 (E_RNA) where: Base-Base interactions energy: -857.965 where: short stacking energy: -389.680 Base-Backbone interact. energy: -2.223 local terms energy: -416.637003 where: bonds (distance) C4'-P energy: -68.895 bonds (distance) P-C4' energy: -80.460 flat angles C4'-P-C4' energy: -92.878 flat angles P-C4'-P energy: -66.486 tors. eta vs tors. theta energy: -107.917 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: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1186.736536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.736536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.850473 (E_RNA) where: Base-Base interactions energy: -788.167 where: short stacking energy: -341.401 Base-Backbone interact. energy: -0.916 local terms energy: -399.767153 where: bonds (distance) C4'-P energy: -78.739 bonds (distance) P-C4' energy: -70.462 flat angles C4'-P-C4' energy: -87.988 flat angles P-C4'-P energy: -56.436 tors. eta vs tors. theta energy: -106.143 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1040.990808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.990808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.234459 (E_RNA) where: Base-Base interactions energy: -674.521 where: short stacking energy: -303.732 Base-Backbone interact. energy: -1.479 local terms energy: -366.234460 where: bonds (distance) C4'-P energy: -62.108 bonds (distance) P-C4' energy: -80.373 flat angles C4'-P-C4' energy: -83.939 flat angles P-C4'-P energy: -52.081 tors. eta vs tors. theta energy: -87.734 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1017.392228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.392228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.810273 (E_RNA) where: Base-Base interactions energy: -648.825 where: short stacking energy: -290.920 Base-Backbone interact. energy: -1.988 local terms energy: -367.997379 where: bonds (distance) C4'-P energy: -78.509 bonds (distance) P-C4' energy: -82.799 flat angles C4'-P-C4' energy: -65.520 flat angles P-C4'-P energy: -63.718 tors. eta vs tors. theta energy: -77.451 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -969.828057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.828057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.355807 (E_RNA) where: Base-Base interactions energy: -627.009 where: short stacking energy: -274.705 Base-Backbone interact. energy: -0.457 local terms energy: -344.889588 where: bonds (distance) C4'-P energy: -61.869 bonds (distance) P-C4' energy: -71.866 flat angles C4'-P-C4' energy: -75.661 flat angles P-C4'-P energy: -57.651 tors. eta vs tors. theta energy: -77.842 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -928.914951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.914951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.824154 (E_RNA) where: Base-Base interactions energy: -594.056 where: short stacking energy: -257.218 Base-Backbone interact. energy: -0.328 local terms energy: -335.439898 where: bonds (distance) C4'-P energy: -78.480 bonds (distance) P-C4' energy: -66.358 flat angles C4'-P-C4' energy: -72.982 flat angles P-C4'-P energy: -47.154 tors. eta vs tors. theta energy: -70.466 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: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -907.737545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.737545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.239363 (E_RNA) where: Base-Base interactions energy: -594.307 where: short stacking energy: -239.710 Base-Backbone interact. energy: -0.613 local terms energy: -314.319598 where: bonds (distance) C4'-P energy: -70.075 bonds (distance) P-C4' energy: -64.235 flat angles C4'-P-C4' energy: -72.730 flat angles P-C4'-P energy: -47.648 tors. eta vs tors. theta energy: -59.632 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1477.166752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.166752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.068508 (E_RNA) where: Base-Base interactions energy: -1028.726 where: short stacking energy: -431.960 Base-Backbone interact. energy: -2.888 local terms energy: -451.454761 where: bonds (distance) C4'-P energy: -81.935 bonds (distance) P-C4' energy: -88.483 flat angles C4'-P-C4' energy: -94.551 flat angles P-C4'-P energy: -61.068 tors. eta vs tors. theta energy: -125.418 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1461.892550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.892550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.749389 (E_RNA) where: Base-Base interactions energy: -996.481 where: short stacking energy: -432.552 Base-Backbone interact. energy: 0.781 local terms energy: -467.048580 where: bonds (distance) C4'-P energy: -90.518 bonds (distance) P-C4' energy: -83.923 flat angles C4'-P-C4' energy: -100.695 flat angles P-C4'-P energy: -63.418 tors. eta vs tors. theta energy: -128.495 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1354.128915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.128915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.666713 (E_RNA) where: Base-Base interactions energy: -908.594 where: short stacking energy: -387.831 Base-Backbone interact. energy: -2.780 local terms energy: -447.292236 where: bonds (distance) C4'-P energy: -88.387 bonds (distance) P-C4' energy: -75.148 flat angles C4'-P-C4' energy: -96.493 flat angles P-C4'-P energy: -68.910 tors. eta vs tors. theta energy: -118.354 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1262.545453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.545453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.906031 (E_RNA) where: Base-Base interactions energy: -858.781 where: short stacking energy: -389.567 Base-Backbone interact. energy: -1.099 local terms energy: -403.026699 where: bonds (distance) C4'-P energy: -74.219 bonds (distance) P-C4' energy: -80.224 flat angles C4'-P-C4' energy: -78.260 flat angles P-C4'-P energy: -58.243 tors. eta vs tors. theta energy: -112.081 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: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1181.927548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.927548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.736140 (E_RNA) where: Base-Base interactions energy: -791.583 where: short stacking energy: -347.965 Base-Backbone interact. energy: -2.608 local terms energy: -389.545264 where: bonds (distance) C4'-P energy: -74.395 bonds (distance) P-C4' energy: -69.615 flat angles C4'-P-C4' energy: -89.747 flat angles P-C4'-P energy: -50.142 tors. eta vs tors. theta energy: -105.647 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1049.504674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.504674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.320187 (E_RNA) where: Base-Base interactions energy: -676.043 where: short stacking energy: -321.632 Base-Backbone interact. energy: -1.876 local terms energy: -374.400573 where: bonds (distance) C4'-P energy: -71.975 bonds (distance) P-C4' energy: -76.223 flat angles C4'-P-C4' energy: -85.559 flat angles P-C4'-P energy: -51.158 tors. eta vs tors. theta energy: -89.486 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1039.368364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.368364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.396697 (E_RNA) where: Base-Base interactions energy: -662.510 where: short stacking energy: -286.324 Base-Backbone interact. energy: -0.020 local terms energy: -377.867390 where: bonds (distance) C4'-P energy: -70.252 bonds (distance) P-C4' energy: -85.627 flat angles C4'-P-C4' energy: -78.702 flat angles P-C4'-P energy: -61.853 tors. eta vs tors. theta energy: -81.433 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: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -958.927076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.927076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.557224 (E_RNA) where: Base-Base interactions energy: -613.404 where: short stacking energy: -279.272 Base-Backbone interact. energy: -0.932 local terms energy: -347.221935 where: bonds (distance) C4'-P energy: -77.159 bonds (distance) P-C4' energy: -70.064 flat angles C4'-P-C4' energy: -74.990 flat angles P-C4'-P energy: -61.856 tors. eta vs tors. theta energy: -63.152 Dist. restrs. and SS energy: 2.630 (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: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -904.411264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.411264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.546420 (E_RNA) where: Base-Base interactions energy: -578.643 where: short stacking energy: -255.229 Base-Backbone interact. energy: 1.470 local terms energy: -330.373745 where: bonds (distance) C4'-P energy: -74.701 bonds (distance) P-C4' energy: -72.587 flat angles C4'-P-C4' energy: -78.465 flat angles P-C4'-P energy: -51.001 tors. eta vs tors. theta energy: -53.619 Dist. restrs. and SS energy: 3.135 (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: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -897.698736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.698736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.125524 (E_RNA) where: Base-Base interactions energy: -582.928 where: short stacking energy: -256.373 Base-Backbone interact. energy: 0.480 local terms energy: -317.677597 where: bonds (distance) C4'-P energy: -64.086 bonds (distance) P-C4' energy: -69.572 flat angles C4'-P-C4' energy: -67.506 flat angles P-C4'-P energy: -52.044 tors. eta vs tors. theta energy: -64.469 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1459.229369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.229369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.252753 (E_RNA) where: Base-Base interactions energy: -1005.334 where: short stacking energy: -416.711 Base-Backbone interact. energy: -0.256 local terms energy: -459.663229 where: bonds (distance) C4'-P energy: -93.888 bonds (distance) P-C4' energy: -84.994 flat angles C4'-P-C4' energy: -98.267 flat angles P-C4'-P energy: -62.605 tors. eta vs tors. theta energy: -119.908 Dist. restrs. and SS energy: 6.023 (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: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1454.569630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.569630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.190027 (E_RNA) where: Base-Base interactions energy: -987.364 where: short stacking energy: -412.305 Base-Backbone interact. energy: -1.059 local terms energy: -466.766459 where: bonds (distance) C4'-P energy: -83.858 bonds (distance) P-C4' energy: -90.723 flat angles C4'-P-C4' energy: -106.669 flat angles P-C4'-P energy: -58.312 tors. eta vs tors. theta energy: -127.204 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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1351.886623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.886623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.582587 (E_RNA) where: Base-Base interactions energy: -935.253 where: short stacking energy: -402.138 Base-Backbone interact. energy: 0.985 local terms energy: -422.314049 where: bonds (distance) C4'-P energy: -71.171 bonds (distance) P-C4' energy: -82.821 flat angles C4'-P-C4' energy: -76.444 flat angles P-C4'-P energy: -66.343 tors. eta vs tors. theta energy: -125.536 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1257.613995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.613995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.345637 (E_RNA) where: Base-Base interactions energy: -852.500 where: short stacking energy: -358.202 Base-Backbone interact. energy: 2.422 local terms energy: -411.267699 where: bonds (distance) C4'-P energy: -76.586 bonds (distance) P-C4' energy: -78.175 flat angles C4'-P-C4' energy: -85.518 flat angles P-C4'-P energy: -62.291 tors. eta vs tors. theta energy: -108.698 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: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1182.158973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.158973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.016569 (E_RNA) where: Base-Base interactions energy: -774.055 where: short stacking energy: -354.788 Base-Backbone interact. energy: -1.004 local terms energy: -408.958041 where: bonds (distance) C4'-P energy: -83.896 bonds (distance) P-C4' energy: -84.272 flat angles C4'-P-C4' energy: -84.675 flat angles P-C4'-P energy: -55.523 tors. eta vs tors. theta energy: -100.591 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: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1050.518971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.518971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.539707 (E_RNA) where: Base-Base interactions energy: -671.859 where: short stacking energy: -296.645 Base-Backbone interact. energy: -1.948 local terms energy: -379.732757 where: bonds (distance) C4'-P energy: -79.957 bonds (distance) P-C4' energy: -85.605 flat angles C4'-P-C4' energy: -86.135 flat angles P-C4'-P energy: -56.000 tors. eta vs tors. theta energy: -72.036 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1012.369607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.369607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.045868 (E_RNA) where: Base-Base interactions energy: -668.604 where: short stacking energy: -312.096 Base-Backbone interact. energy: -0.704 local terms energy: -343.737258 where: bonds (distance) C4'-P energy: -59.042 bonds (distance) P-C4' energy: -65.826 flat angles C4'-P-C4' energy: -77.812 flat angles P-C4'-P energy: -51.879 tors. eta vs tors. theta energy: -89.179 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: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -961.212886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.212886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.549476 (E_RNA) where: Base-Base interactions energy: -630.264 where: short stacking energy: -255.869 Base-Backbone interact. energy: -0.854 local terms energy: -331.431670 where: bonds (distance) C4'-P energy: -72.948 bonds (distance) P-C4' energy: -81.027 flat angles C4'-P-C4' energy: -60.605 flat angles P-C4'-P energy: -51.239 tors. eta vs tors. theta energy: -65.613 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -906.477307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.477307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.836587 (E_RNA) where: Base-Base interactions energy: -606.723 where: short stacking energy: -267.494 Base-Backbone interact. energy: -2.203 local terms energy: -298.910973 where: bonds (distance) C4'-P energy: -60.987 bonds (distance) P-C4' energy: -71.645 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -65.952 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: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -887.886684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.886684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.701856 (E_RNA) where: Base-Base interactions energy: -599.308 where: short stacking energy: -246.198 Base-Backbone interact. energy: -1.158 local terms energy: -290.235195 where: bonds (distance) C4'-P energy: -66.768 bonds (distance) P-C4' energy: -66.258 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -48.424 tors. eta vs tors. theta energy: -56.735 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1503.961384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.961384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.608878 (E_RNA) where: Base-Base interactions energy: -1042.317 where: short stacking energy: -412.487 Base-Backbone interact. energy: -1.907 local terms energy: -465.384840 where: bonds (distance) C4'-P energy: -95.135 bonds (distance) P-C4' energy: -75.539 flat angles C4'-P-C4' energy: -97.044 flat angles P-C4'-P energy: -66.600 tors. eta vs tors. theta energy: -131.067 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: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1441.030944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.030944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.094192 (E_RNA) where: Base-Base interactions energy: -980.785 where: short stacking energy: -408.616 Base-Backbone interact. energy: 0.076 local terms energy: -461.385014 where: bonds (distance) C4'-P energy: -81.082 bonds (distance) P-C4' energy: -80.003 flat angles C4'-P-C4' energy: -107.957 flat angles P-C4'-P energy: -59.309 tors. eta vs tors. theta energy: -133.033 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1368.057854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.057854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.809606 (E_RNA) where: Base-Base interactions energy: -937.883 where: short stacking energy: -388.142 Base-Backbone interact. energy: 3.260 local terms energy: -437.186681 where: bonds (distance) C4'-P energy: -83.580 bonds (distance) P-C4' energy: -76.801 flat angles C4'-P-C4' energy: -94.802 flat angles P-C4'-P energy: -58.009 tors. eta vs tors. theta energy: -123.995 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1261.179173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.179173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.214186 (E_RNA) where: Base-Base interactions energy: -842.199 where: short stacking energy: -370.347 Base-Backbone interact. energy: -0.847 local terms energy: -419.168483 where: bonds (distance) C4'-P energy: -73.853 bonds (distance) P-C4' energy: -76.019 flat angles C4'-P-C4' energy: -89.009 flat angles P-C4'-P energy: -55.783 tors. eta vs tors. theta energy: -124.504 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: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1147.262303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.262303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.562827 (E_RNA) where: Base-Base interactions energy: -768.384 where: short stacking energy: -326.647 Base-Backbone interact. energy: -1.062 local terms energy: -382.116922 where: bonds (distance) C4'-P energy: -74.682 bonds (distance) P-C4' energy: -71.794 flat angles C4'-P-C4' energy: -88.449 flat angles P-C4'-P energy: -51.125 tors. eta vs tors. theta energy: -96.067 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: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1049.975648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.975648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.753713 (E_RNA) where: Base-Base interactions energy: -676.061 where: short stacking energy: -309.430 Base-Backbone interact. energy: -2.311 local terms energy: -372.382367 where: bonds (distance) C4'-P energy: -65.342 bonds (distance) P-C4' energy: -85.200 flat angles C4'-P-C4' energy: -89.227 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -91.231 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -991.967082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.967082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.664966 (E_RNA) where: Base-Base interactions energy: -653.712 where: short stacking energy: -289.265 Base-Backbone interact. energy: 0.306 local terms energy: -341.259179 where: bonds (distance) C4'-P energy: -69.705 bonds (distance) P-C4' energy: -68.555 flat angles C4'-P-C4' energy: -88.825 flat angles P-C4'-P energy: -48.637 tors. eta vs tors. theta energy: -65.537 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -969.449863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.449863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.137628 (E_RNA) where: Base-Base interactions energy: -627.606 where: short stacking energy: -278.296 Base-Backbone interact. energy: 0.359 local terms energy: -343.890609 where: bonds (distance) C4'-P energy: -73.096 bonds (distance) P-C4' energy: -74.896 flat angles C4'-P-C4' energy: -70.112 flat angles P-C4'-P energy: -46.388 tors. eta vs tors. theta energy: -79.398 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: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -931.073410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.073410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.427416 (E_RNA) where: Base-Base interactions energy: -586.193 where: short stacking energy: -229.604 Base-Backbone interact. energy: -1.701 local terms energy: -345.533851 where: bonds (distance) C4'-P energy: -69.615 bonds (distance) P-C4' energy: -86.902 flat angles C4'-P-C4' energy: -79.186 flat angles P-C4'-P energy: -48.560 tors. eta vs tors. theta energy: -61.271 Dist. restrs. and SS energy: 2.354 (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: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -909.075001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.075001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.804783 (E_RNA) where: Base-Base interactions energy: -596.478 where: short stacking energy: -278.844 Base-Backbone interact. energy: -2.837 local terms energy: -312.489299 where: bonds (distance) C4'-P energy: -64.864 bonds (distance) P-C4' energy: -73.598 flat angles C4'-P-C4' energy: -73.903 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -60.074 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1539.843482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.843482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.458922 (E_RNA) where: Base-Base interactions energy: -1076.041 where: short stacking energy: -432.220 Base-Backbone interact. energy: -0.818 local terms energy: -467.599666 where: bonds (distance) C4'-P energy: -79.845 bonds (distance) P-C4' energy: -88.021 flat angles C4'-P-C4' energy: -97.710 flat angles P-C4'-P energy: -65.383 tors. eta vs tors. theta energy: -136.640 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1433.568045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.568045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.223304 (E_RNA) where: Base-Base interactions energy: -972.668 where: short stacking energy: -420.340 Base-Backbone interact. energy: -1.141 local terms energy: -460.414136 where: bonds (distance) C4'-P energy: -76.509 bonds (distance) P-C4' energy: -86.861 flat angles C4'-P-C4' energy: -95.184 flat angles P-C4'-P energy: -73.394 tors. eta vs tors. theta energy: -128.465 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: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1379.013850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.013850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.746739 (E_RNA) where: Base-Base interactions energy: -968.986 where: short stacking energy: -399.681 Base-Backbone interact. energy: -1.197 local terms energy: -414.563780 where: bonds (distance) C4'-P energy: -69.559 bonds (distance) P-C4' energy: -76.264 flat angles C4'-P-C4' energy: -84.595 flat angles P-C4'-P energy: -62.905 tors. eta vs tors. theta energy: -121.241 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1247.808654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.808654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.979468 (E_RNA) where: Base-Base interactions energy: -828.765 where: short stacking energy: -381.094 Base-Backbone interact. energy: 1.222 local terms energy: -421.436264 where: bonds (distance) C4'-P energy: -91.785 bonds (distance) P-C4' energy: -69.602 flat angles C4'-P-C4' energy: -92.424 flat angles P-C4'-P energy: -60.792 tors. eta vs tors. theta energy: -106.834 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1149.843236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.843236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.322581 (E_RNA) where: Base-Base interactions energy: -737.687 where: short stacking energy: -320.106 Base-Backbone interact. energy: -0.933 local terms energy: -413.703512 where: bonds (distance) C4'-P energy: -81.975 bonds (distance) P-C4' energy: -82.557 flat angles C4'-P-C4' energy: -88.536 flat angles P-C4'-P energy: -71.205 tors. eta vs tors. theta energy: -89.431 Dist. restrs. and SS energy: 2.479 (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: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1059.699062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.699062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.434469 (E_RNA) where: Base-Base interactions energy: -682.421 where: short stacking energy: -304.985 Base-Backbone interact. energy: -2.798 local terms energy: -375.215823 where: bonds (distance) C4'-P energy: -64.459 bonds (distance) P-C4' energy: -86.980 flat angles C4'-P-C4' energy: -84.002 flat angles P-C4'-P energy: -54.109 tors. eta vs tors. theta energy: -85.665 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: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -979.885225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.885225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.996849 (E_RNA) where: Base-Base interactions energy: -643.004 where: short stacking energy: -278.045 Base-Backbone interact. energy: -0.580 local terms energy: -337.412752 where: bonds (distance) C4'-P energy: -70.616 bonds (distance) P-C4' energy: -73.108 flat angles C4'-P-C4' energy: -79.894 flat angles P-C4'-P energy: -48.354 tors. eta vs tors. theta energy: -65.440 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: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -985.076449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.076449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.432208 (E_RNA) where: Base-Base interactions energy: -657.188 where: short stacking energy: -285.390 Base-Backbone interact. energy: 3.817 local terms energy: -335.060646 where: bonds (distance) C4'-P energy: -59.568 bonds (distance) P-C4' energy: -88.172 flat angles C4'-P-C4' energy: -74.405 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -69.505 Dist. restrs. and SS energy: 3.356 (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: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -925.776338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.776338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.489328 (E_RNA) where: Base-Base interactions energy: -628.289 where: short stacking energy: -276.270 Base-Backbone interact. energy: 3.412 local terms energy: -306.611749 where: bonds (distance) C4'-P energy: -53.784 bonds (distance) P-C4' energy: -72.177 flat angles C4'-P-C4' energy: -70.437 flat angles P-C4'-P energy: -44.626 tors. eta vs tors. theta energy: -65.588 Dist. restrs. and SS energy: 5.713 (S_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: 126 Temperature: 1.350000 Total energy: -892.223050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.223050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.362839 (E_RNA) where: Base-Base interactions energy: -587.244 where: short stacking energy: -262.197 Base-Backbone interact. energy: 3.601 local terms energy: -310.719445 where: bonds (distance) C4'-P energy: -66.486 bonds (distance) P-C4' energy: -69.685 flat angles C4'-P-C4' energy: -69.969 flat angles P-C4'-P energy: -47.473 tors. eta vs tors. theta energy: -57.106 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1537.388795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.388795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.298640 (E_RNA) where: Base-Base interactions energy: -1075.133 where: short stacking energy: -435.744 Base-Backbone interact. energy: -3.115 local terms energy: -464.051219 where: bonds (distance) C4'-P energy: -83.391 bonds (distance) P-C4' energy: -83.486 flat angles C4'-P-C4' energy: -99.376 flat angles P-C4'-P energy: -67.675 tors. eta vs tors. theta energy: -130.122 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1492.471264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.471264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.605547 (E_RNA) where: Base-Base interactions energy: -1020.107 where: short stacking energy: -432.462 Base-Backbone interact. energy: -2.236 local terms energy: -471.262765 where: bonds (distance) C4'-P energy: -82.547 bonds (distance) P-C4' energy: -84.037 flat angles C4'-P-C4' energy: -94.850 flat angles P-C4'-P energy: -75.174 tors. eta vs tors. theta energy: -134.654 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: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1416.472723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.472723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.868860 (E_RNA) where: Base-Base interactions energy: -981.909 where: short stacking energy: -405.960 Base-Backbone interact. energy: -1.254 local terms energy: -438.706048 where: bonds (distance) C4'-P energy: -74.230 bonds (distance) P-C4' energy: -81.112 flat angles C4'-P-C4' energy: -91.488 flat angles P-C4'-P energy: -60.540 tors. eta vs tors. theta energy: -131.336 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: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1258.265144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.265144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.911872 (E_RNA) where: Base-Base interactions energy: -842.336 where: short stacking energy: -364.933 Base-Backbone interact. energy: -1.955 local terms energy: -414.620269 where: bonds (distance) C4'-P energy: -70.411 bonds (distance) P-C4' energy: -80.465 flat angles C4'-P-C4' energy: -99.511 flat angles P-C4'-P energy: -61.407 tors. eta vs tors. theta energy: -102.827 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: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1171.680941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.680941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.023188 (E_RNA) where: Base-Base interactions energy: -782.761 where: short stacking energy: -340.273 Base-Backbone interact. energy: 1.916 local terms energy: -393.177781 where: bonds (distance) C4'-P energy: -82.151 bonds (distance) P-C4' energy: -63.872 flat angles C4'-P-C4' energy: -95.747 flat angles P-C4'-P energy: -53.277 tors. eta vs tors. theta energy: -98.130 Dist. restrs. and SS energy: 2.342 (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: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1072.331114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.331114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.962178 (E_RNA) where: Base-Base interactions energy: -691.923 where: short stacking energy: -290.166 Base-Backbone interact. energy: -0.096 local terms energy: -380.943265 where: bonds (distance) C4'-P energy: -86.053 bonds (distance) P-C4' energy: -73.010 flat angles C4'-P-C4' energy: -85.899 flat angles P-C4'-P energy: -50.588 tors. eta vs tors. theta energy: -85.393 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: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -994.972025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.972025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.156784 (E_RNA) where: Base-Base interactions energy: -637.687 where: short stacking energy: -285.511 Base-Backbone interact. energy: -2.305 local terms energy: -356.165344 where: bonds (distance) C4'-P energy: -64.687 bonds (distance) P-C4' energy: -72.477 flat angles C4'-P-C4' energy: -89.875 flat angles P-C4'-P energy: -48.493 tors. eta vs tors. theta energy: -80.632 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -973.884882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.884882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.145262 (E_RNA) where: Base-Base interactions energy: -631.652 where: short stacking energy: -273.941 Base-Backbone interact. energy: -2.802 local terms energy: -340.690686 where: bonds (distance) C4'-P energy: -68.172 bonds (distance) P-C4' energy: -57.724 flat angles C4'-P-C4' energy: -81.752 flat angles P-C4'-P energy: -53.517 tors. eta vs tors. theta energy: -79.525 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -945.603756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.603756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.542990 (E_RNA) where: Base-Base interactions energy: -607.829 where: short stacking energy: -259.106 Base-Backbone interact. energy: -1.595 local terms energy: -338.119464 where: bonds (distance) C4'-P energy: -69.310 bonds (distance) P-C4' energy: -66.382 flat angles C4'-P-C4' energy: -83.408 flat angles P-C4'-P energy: -53.149 tors. eta vs tors. theta energy: -65.870 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -889.095993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.095993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.879518 (E_RNA) where: Base-Base interactions energy: -569.715 where: short stacking energy: -254.561 Base-Backbone interact. energy: 4.201 local terms energy: -325.364880 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -81.135 flat angles C4'-P-C4' energy: -86.377 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -66.925 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1544.915243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.915243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.109596 (E_RNA) where: Base-Base interactions energy: -1069.709 where: short stacking energy: -436.828 Base-Backbone interact. energy: -1.747 local terms energy: -478.653413 where: bonds (distance) C4'-P energy: -80.134 bonds (distance) P-C4' energy: -100.897 flat angles C4'-P-C4' energy: -94.621 flat angles P-C4'-P energy: -73.231 tors. eta vs tors. theta energy: -129.771 Dist. restrs. and SS energy: 5.194 (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: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1446.540297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.540297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.051529 (E_RNA) where: Base-Base interactions energy: -1006.805 where: short stacking energy: -422.804 Base-Backbone interact. energy: -1.199 local terms energy: -440.047164 where: bonds (distance) C4'-P energy: -70.273 bonds (distance) P-C4' energy: -83.114 flat angles C4'-P-C4' energy: -91.512 flat angles P-C4'-P energy: -57.780 tors. eta vs tors. theta energy: -137.368 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: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1391.809346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.809346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.537691 (E_RNA) where: Base-Base interactions energy: -946.357 where: short stacking energy: -397.407 Base-Backbone interact. energy: -3.270 local terms energy: -449.910373 where: bonds (distance) C4'-P energy: -85.372 bonds (distance) P-C4' energy: -90.312 flat angles C4'-P-C4' energy: -94.882 flat angles P-C4'-P energy: -60.551 tors. eta vs tors. theta energy: -118.793 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: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1252.451214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.451214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.379984 (E_RNA) where: Base-Base interactions energy: -825.303 where: short stacking energy: -350.250 Base-Backbone interact. energy: -1.354 local terms energy: -426.722954 where: bonds (distance) C4'-P energy: -89.607 bonds (distance) P-C4' energy: -88.115 flat angles C4'-P-C4' energy: -93.738 flat angles P-C4'-P energy: -52.180 tors. eta vs tors. theta energy: -103.083 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: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1169.376397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.376397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.493240 (E_RNA) where: Base-Base interactions energy: -781.211 where: short stacking energy: -343.697 Base-Backbone interact. energy: -4.178 local terms energy: -388.103808 where: bonds (distance) C4'-P energy: -77.118 bonds (distance) P-C4' energy: -72.399 flat angles C4'-P-C4' energy: -75.161 flat angles P-C4'-P energy: -63.471 tors. eta vs tors. theta energy: -99.955 Dist. restrs. and SS energy: 4.117 (S_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: 128 Temperature: 1.150000 Total energy: -1082.803071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.803071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.261739 (E_RNA) where: Base-Base interactions energy: -723.977 where: short stacking energy: -320.498 Base-Backbone interact. energy: 1.226 local terms energy: -361.510415 where: bonds (distance) C4'-P energy: -70.529 bonds (distance) P-C4' energy: -71.089 flat angles C4'-P-C4' energy: -83.464 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -88.969 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: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -985.286727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.286727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.661479 (E_RNA) where: Base-Base interactions energy: -643.084 where: short stacking energy: -298.307 Base-Backbone interact. energy: 2.431 local terms energy: -346.009014 where: bonds (distance) C4'-P energy: -76.383 bonds (distance) P-C4' energy: -84.770 flat angles C4'-P-C4' energy: -67.368 flat angles P-C4'-P energy: -44.363 tors. eta vs tors. theta energy: -73.125 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: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -993.598865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.598865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.103394 (E_RNA) where: Base-Base interactions energy: -655.987 where: short stacking energy: -285.385 Base-Backbone interact. energy: 4.729 local terms energy: -343.845856 where: bonds (distance) C4'-P energy: -65.104 bonds (distance) P-C4' energy: -76.499 flat angles C4'-P-C4' energy: -82.263 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -78.048 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -927.931418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.931418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.148157 (E_RNA) where: Base-Base interactions energy: -612.317 where: short stacking energy: -273.012 Base-Backbone interact. energy: -1.364 local terms energy: -315.466954 where: bonds (distance) C4'-P energy: -67.703 bonds (distance) P-C4' energy: -64.340 flat angles C4'-P-C4' energy: -82.284 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -59.169 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -885.128226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.128226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.343938 (E_RNA) where: Base-Base interactions energy: -593.707 where: short stacking energy: -248.147 Base-Backbone interact. energy: 2.455 local terms energy: -297.091969 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -66.036 flat angles C4'-P-C4' energy: -66.597 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -67.739 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: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1521.745891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.745891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.038824 (E_RNA) where: Base-Base interactions energy: -1030.662 where: short stacking energy: -407.483 Base-Backbone interact. energy: -3.393 local terms energy: -492.984092 where: bonds (distance) C4'-P energy: -98.421 bonds (distance) P-C4' energy: -83.654 flat angles C4'-P-C4' energy: -100.712 flat angles P-C4'-P energy: -69.695 tors. eta vs tors. theta energy: -140.503 Dist. restrs. and SS energy: 5.293 (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: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1427.784758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.784758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.863138 (E_RNA) where: Base-Base interactions energy: -982.337 where: short stacking energy: -399.685 Base-Backbone interact. energy: 2.930 local terms energy: -454.455818 where: bonds (distance) C4'-P energy: -79.567 bonds (distance) P-C4' energy: -90.627 flat angles C4'-P-C4' energy: -100.099 flat angles P-C4'-P energy: -56.734 tors. eta vs tors. theta energy: -127.428 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1398.678300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.678300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.775640 (E_RNA) where: Base-Base interactions energy: -946.218 where: short stacking energy: -400.367 Base-Backbone interact. energy: 0.647 local terms energy: -456.204517 where: bonds (distance) C4'-P energy: -91.013 bonds (distance) P-C4' energy: -90.293 flat angles C4'-P-C4' energy: -87.864 flat angles P-C4'-P energy: -59.530 tors. eta vs tors. theta energy: -127.505 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1216.248897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.248897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.766494 (E_RNA) where: Base-Base interactions energy: -801.882 where: short stacking energy: -321.032 Base-Backbone interact. energy: 0.339 local terms energy: -417.223721 where: bonds (distance) C4'-P energy: -89.022 bonds (distance) P-C4' energy: -80.907 flat angles C4'-P-C4' energy: -91.821 flat angles P-C4'-P energy: -56.794 tors. eta vs tors. theta energy: -98.679 Dist. restrs. and SS energy: 2.518 (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: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1226.602958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.602958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.243738 (E_RNA) where: Base-Base interactions energy: -805.595 where: short stacking energy: -365.710 Base-Backbone interact. energy: 0.211 local terms energy: -421.859882 where: bonds (distance) C4'-P energy: -78.081 bonds (distance) P-C4' energy: -79.278 flat angles C4'-P-C4' energy: -94.492 flat angles P-C4'-P energy: -61.463 tors. eta vs tors. theta energy: -108.546 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1041.742184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.742184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.756469 (E_RNA) where: Base-Base interactions energy: -644.978 where: short stacking energy: -307.264 Base-Backbone interact. energy: 1.226 local terms energy: -399.004828 where: bonds (distance) C4'-P energy: -85.255 bonds (distance) P-C4' energy: -85.060 flat angles C4'-P-C4' energy: -79.851 flat angles P-C4'-P energy: -62.680 tors. eta vs tors. theta energy: -86.159 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: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1101.430957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.430957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.090641 (E_RNA) where: Base-Base interactions energy: -717.761 where: short stacking energy: -305.609 Base-Backbone interact. energy: -1.567 local terms energy: -382.762400 where: bonds (distance) C4'-P energy: -81.362 bonds (distance) P-C4' energy: -77.446 flat angles C4'-P-C4' energy: -88.963 flat angles P-C4'-P energy: -46.060 tors. eta vs tors. theta energy: -88.932 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: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -990.236950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.236950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.919557 (E_RNA) where: Base-Base interactions energy: -647.000 where: short stacking energy: -271.309 Base-Backbone interact. energy: -3.457 local terms energy: -340.462185 where: bonds (distance) C4'-P energy: -73.144 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -74.931 flat angles P-C4'-P energy: -61.465 tors. eta vs tors. theta energy: -69.939 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: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -909.150651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.150651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.267916 (E_RNA) where: Base-Base interactions energy: -581.442 where: short stacking energy: -252.462 Base-Backbone interact. energy: -1.482 local terms energy: -329.344136 where: bonds (distance) C4'-P energy: -67.563 bonds (distance) P-C4' energy: -67.151 flat angles C4'-P-C4' energy: -75.294 flat angles P-C4'-P energy: -49.546 tors. eta vs tors. theta energy: -69.791 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -882.313340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.313340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.231774 (E_RNA) where: Base-Base interactions energy: -566.578 where: short stacking energy: -259.363 Base-Backbone interact. energy: 4.830 local terms energy: -325.483648 where: bonds (distance) C4'-P energy: -65.410 bonds (distance) P-C4' energy: -64.417 flat angles C4'-P-C4' energy: -69.784 flat angles P-C4'-P energy: -56.782 tors. eta vs tors. theta energy: -69.091 Dist. restrs. and SS energy: 4.918 (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: 130 Temperature: 0.900000 Total energy: -1513.042014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.042014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.533510 (E_RNA) where: Base-Base interactions energy: -1052.984 where: short stacking energy: -440.058 Base-Backbone interact. energy: -1.797 local terms energy: -463.752874 where: bonds (distance) C4'-P energy: -85.233 bonds (distance) P-C4' energy: -86.597 flat angles C4'-P-C4' energy: -94.024 flat angles P-C4'-P energy: -65.800 tors. eta vs tors. theta energy: -132.099 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1428.432166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.432166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.695778 (E_RNA) where: Base-Base interactions energy: -973.548 where: short stacking energy: -399.930 Base-Backbone interact. energy: 0.241 local terms energy: -461.388613 where: bonds (distance) C4'-P energy: -84.074 bonds (distance) P-C4' energy: -86.165 flat angles C4'-P-C4' energy: -92.209 flat angles P-C4'-P energy: -66.464 tors. eta vs tors. theta energy: -132.477 Dist. restrs. and SS energy: 6.264 (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: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1386.914642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.914642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.413685 (E_RNA) where: Base-Base interactions energy: -950.001 where: short stacking energy: -427.110 Base-Backbone interact. energy: 0.654 local terms energy: -439.066130 where: bonds (distance) C4'-P energy: -83.539 bonds (distance) P-C4' energy: -73.078 flat angles C4'-P-C4' energy: -94.517 flat angles P-C4'-P energy: -58.559 tors. eta vs tors. theta energy: -129.373 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1187.307358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.307358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.260529 (E_RNA) where: Base-Base interactions energy: -793.819 where: short stacking energy: -336.620 Base-Backbone interact. energy: -2.268 local terms energy: -393.174170 where: bonds (distance) C4'-P energy: -79.084 bonds (distance) P-C4' energy: -84.378 flat angles C4'-P-C4' energy: -80.678 flat angles P-C4'-P energy: -59.813 tors. eta vs tors. theta energy: -89.221 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1218.102822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.102822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.431702 (E_RNA) where: Base-Base interactions energy: -815.471 where: short stacking energy: -375.261 Base-Backbone interact. energy: -2.457 local terms energy: -400.503458 where: bonds (distance) C4'-P energy: -74.030 bonds (distance) P-C4' energy: -73.815 flat angles C4'-P-C4' energy: -94.847 flat angles P-C4'-P energy: -56.959 tors. eta vs tors. theta energy: -100.853 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: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1045.460029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.460029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.984411 (E_RNA) where: Base-Base interactions energy: -688.996 where: short stacking energy: -309.944 Base-Backbone interact. energy: -0.802 local terms energy: -357.186178 where: bonds (distance) C4'-P energy: -76.448 bonds (distance) P-C4' energy: -68.374 flat angles C4'-P-C4' energy: -83.740 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -83.909 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: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1059.927228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.927228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.984760 (E_RNA) where: Base-Base interactions energy: -699.187 where: short stacking energy: -325.257 Base-Backbone interact. energy: 0.347 local terms energy: -363.144748 where: bonds (distance) C4'-P energy: -71.936 bonds (distance) P-C4' energy: -70.674 flat angles C4'-P-C4' energy: -85.960 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -89.252 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -951.784877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.784877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.287108 (E_RNA) where: Base-Base interactions energy: -610.433 where: short stacking energy: -271.749 Base-Backbone interact. energy: -0.140 local terms energy: -342.713767 where: bonds (distance) C4'-P energy: -74.187 bonds (distance) P-C4' energy: -82.416 flat angles C4'-P-C4' energy: -74.572 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -70.456 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -966.443312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.443312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.018528 (E_RNA) where: Base-Base interactions energy: -615.967 where: short stacking energy: -264.823 Base-Backbone interact. energy: -2.995 local terms energy: -350.056489 where: bonds (distance) C4'-P energy: -69.616 bonds (distance) P-C4' energy: -76.886 flat angles C4'-P-C4' energy: -76.122 flat angles P-C4'-P energy: -50.637 tors. eta vs tors. theta energy: -76.796 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -878.174817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.174817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.846627 (E_RNA) where: Base-Base interactions energy: -573.966 where: short stacking energy: -249.080 Base-Backbone interact. energy: 0.869 local terms energy: -307.749414 where: bonds (distance) C4'-P energy: -74.194 bonds (distance) P-C4' energy: -59.124 flat angles C4'-P-C4' energy: -67.037 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -71.022 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1516.549090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.549090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.359278 (E_RNA) where: Base-Base interactions energy: -1038.062 where: short stacking energy: -438.979 Base-Backbone interact. energy: -1.629 local terms energy: -482.668368 where: bonds (distance) C4'-P energy: -91.907 bonds (distance) P-C4' energy: -82.492 flat angles C4'-P-C4' energy: -103.288 flat angles P-C4'-P energy: -67.414 tors. eta vs tors. theta energy: -137.568 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1440.729982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.729982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.764475 (E_RNA) where: Base-Base interactions energy: -1022.310 where: short stacking energy: -430.604 Base-Backbone interact. energy: -2.775 local terms energy: -420.678832 where: bonds (distance) C4'-P energy: -68.885 bonds (distance) P-C4' energy: -77.406 flat angles C4'-P-C4' energy: -96.080 flat angles P-C4'-P energy: -46.459 tors. eta vs tors. theta energy: -131.849 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1357.638140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.638140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.328735 (E_RNA) where: Base-Base interactions energy: -916.475 where: short stacking energy: -397.306 Base-Backbone interact. energy: -0.990 local terms energy: -440.864120 where: bonds (distance) C4'-P energy: -85.689 bonds (distance) P-C4' energy: -83.306 flat angles C4'-P-C4' energy: -93.645 flat angles P-C4'-P energy: -50.248 tors. eta vs tors. theta energy: -127.976 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1173.982080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.982080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.781391 (E_RNA) where: Base-Base interactions energy: -784.117 where: short stacking energy: -339.581 Base-Backbone interact. energy: -2.170 local terms energy: -392.494440 where: bonds (distance) C4'-P energy: -70.112 bonds (distance) P-C4' energy: -86.597 flat angles C4'-P-C4' energy: -89.331 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -99.465 Dist. restrs. and SS energy: 4.799 (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: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1200.309780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.309780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.535345 (E_RNA) where: Base-Base interactions energy: -795.560 where: short stacking energy: -318.290 Base-Backbone interact. energy: -2.298 local terms energy: -403.676886 where: bonds (distance) C4'-P energy: -75.411 bonds (distance) P-C4' energy: -76.356 flat angles C4'-P-C4' energy: -94.428 flat angles P-C4'-P energy: -55.976 tors. eta vs tors. theta energy: -101.505 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1044.212821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.212821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.711130 (E_RNA) where: Base-Base interactions energy: -699.738 where: short stacking energy: -318.671 Base-Backbone interact. energy: -1.641 local terms energy: -344.332563 where: bonds (distance) C4'-P energy: -64.988 bonds (distance) P-C4' energy: -80.181 flat angles C4'-P-C4' energy: -82.757 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -74.369 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: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -988.576836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.576836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.969521 (E_RNA) where: Base-Base interactions energy: -653.324 where: short stacking energy: -293.485 Base-Backbone interact. energy: -0.349 local terms energy: -336.296563 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -83.581 flat angles C4'-P-C4' energy: -86.225 flat angles P-C4'-P energy: -50.763 tors. eta vs tors. theta energy: -61.328 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: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -961.211384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.211384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.327191 (E_RNA) where: Base-Base interactions energy: -631.657 where: short stacking energy: -274.868 Base-Backbone interact. energy: -2.249 local terms energy: -329.421201 where: bonds (distance) C4'-P energy: -61.247 bonds (distance) P-C4' energy: -69.531 flat angles C4'-P-C4' energy: -75.872 flat angles P-C4'-P energy: -49.568 tors. eta vs tors. theta energy: -73.203 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: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -938.434425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.434425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.531841 (E_RNA) where: Base-Base interactions energy: -608.109 where: short stacking energy: -248.755 Base-Backbone interact. energy: -2.261 local terms energy: -331.161377 where: bonds (distance) C4'-P energy: -61.772 bonds (distance) P-C4' energy: -77.111 flat angles C4'-P-C4' energy: -79.082 flat angles P-C4'-P energy: -50.787 tors. eta vs tors. theta energy: -62.410 Dist. restrs. and SS energy: 3.097 (S_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: 131 Temperature: 1.350000 Total energy: -856.659718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.659718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.242980 (E_RNA) where: Base-Base interactions energy: -534.009 where: short stacking energy: -232.400 Base-Backbone interact. energy: -0.371 local terms energy: -327.862952 where: bonds (distance) C4'-P energy: -66.088 bonds (distance) P-C4' energy: -73.544 flat angles C4'-P-C4' energy: -81.375 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -61.200 Dist. restrs. and SS energy: 5.583 (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: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1506.820214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.820214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.810745 (E_RNA) where: Base-Base interactions energy: -1037.694 where: short stacking energy: -421.692 Base-Backbone interact. energy: -2.037 local terms energy: -473.079800 where: bonds (distance) C4'-P energy: -83.415 bonds (distance) P-C4' energy: -81.571 flat angles C4'-P-C4' energy: -93.642 flat angles P-C4'-P energy: -72.971 tors. eta vs tors. theta energy: -141.480 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1460.094212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.094212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.542553 (E_RNA) where: Base-Base interactions energy: -999.624 where: short stacking energy: -425.713 Base-Backbone interact. energy: -1.445 local terms energy: -464.473524 where: bonds (distance) C4'-P energy: -84.149 bonds (distance) P-C4' energy: -75.533 flat angles C4'-P-C4' energy: -101.578 flat angles P-C4'-P energy: -68.490 tors. eta vs tors. theta energy: -134.723 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1333.193491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.193491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.193005 (E_RNA) where: Base-Base interactions energy: -885.578 where: short stacking energy: -397.538 Base-Backbone interact. energy: 0.200 local terms energy: -448.814600 where: bonds (distance) C4'-P energy: -82.205 bonds (distance) P-C4' energy: -81.350 flat angles C4'-P-C4' energy: -87.929 flat angles P-C4'-P energy: -68.393 tors. eta vs tors. theta energy: -128.936 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: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1201.667935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.667935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.717351 (E_RNA) where: Base-Base interactions energy: -793.424 where: short stacking energy: -355.355 Base-Backbone interact. energy: 1.224 local terms energy: -411.517583 where: bonds (distance) C4'-P energy: -73.954 bonds (distance) P-C4' energy: -84.398 flat angles C4'-P-C4' energy: -85.316 flat angles P-C4'-P energy: -61.305 tors. eta vs tors. theta energy: -106.545 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: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1181.599937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.599937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.224956 (E_RNA) where: Base-Base interactions energy: -771.780 where: short stacking energy: -329.473 Base-Backbone interact. energy: -1.127 local terms energy: -409.318015 where: bonds (distance) C4'-P energy: -91.359 bonds (distance) P-C4' energy: -70.621 flat angles C4'-P-C4' energy: -87.953 flat angles P-C4'-P energy: -59.642 tors. eta vs tors. theta energy: -99.743 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1095.955604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.955604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.231823 (E_RNA) where: Base-Base interactions energy: -728.428 where: short stacking energy: -321.387 Base-Backbone interact. energy: -1.995 local terms energy: -365.809361 where: bonds (distance) C4'-P energy: -72.755 bonds (distance) P-C4' energy: -67.989 flat angles C4'-P-C4' energy: -74.372 flat angles P-C4'-P energy: -57.276 tors. eta vs tors. theta energy: -93.417 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: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -986.659050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.659050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.118013 (E_RNA) where: Base-Base interactions energy: -625.878 where: short stacking energy: -286.135 Base-Backbone interact. energy: 0.849 local terms energy: -364.088283 where: bonds (distance) C4'-P energy: -77.963 bonds (distance) P-C4' energy: -67.712 flat angles C4'-P-C4' energy: -82.141 flat angles P-C4'-P energy: -57.567 tors. eta vs tors. theta energy: -78.705 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: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -987.564647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.564647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.761457 (E_RNA) where: Base-Base interactions energy: -653.512 where: short stacking energy: -273.238 Base-Backbone interact. energy: -1.341 local terms energy: -334.908725 where: bonds (distance) C4'-P energy: -78.177 bonds (distance) P-C4' energy: -69.860 flat angles C4'-P-C4' energy: -59.737 flat angles P-C4'-P energy: -49.203 tors. eta vs tors. theta energy: -77.932 Dist. restrs. and SS energy: 2.197 (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: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -902.146827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.146827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.680276 (E_RNA) where: Base-Base interactions energy: -597.130 where: short stacking energy: -260.450 Base-Backbone interact. energy: -2.220 local terms energy: -304.330325 where: bonds (distance) C4'-P energy: -72.972 bonds (distance) P-C4' energy: -62.269 flat angles C4'-P-C4' energy: -74.501 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -883.940333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.940333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.336899 (E_RNA) where: Base-Base interactions energy: -566.331 where: short stacking energy: -242.190 Base-Backbone interact. energy: -0.433 local terms energy: -319.572292 where: bonds (distance) C4'-P energy: -74.106 bonds (distance) P-C4' energy: -70.966 flat angles C4'-P-C4' energy: -76.072 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -65.168 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1512.310877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.310877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.840857 (E_RNA) where: Base-Base interactions energy: -1037.143 where: short stacking energy: -431.359 Base-Backbone interact. energy: -3.332 local terms energy: -477.366114 where: bonds (distance) C4'-P energy: -80.180 bonds (distance) P-C4' energy: -90.974 flat angles C4'-P-C4' energy: -97.406 flat angles P-C4'-P energy: -65.569 tors. eta vs tors. theta energy: -143.237 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1450.045191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.045191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.336976 (E_RNA) where: Base-Base interactions energy: -993.884 where: short stacking energy: -405.536 Base-Backbone interact. energy: -2.107 local terms energy: -459.345695 where: bonds (distance) C4'-P energy: -87.476 bonds (distance) P-C4' energy: -83.460 flat angles C4'-P-C4' energy: -97.774 flat angles P-C4'-P energy: -55.596 tors. eta vs tors. theta energy: -135.041 Dist. restrs. and SS energy: 5.292 (S_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: 133 Temperature: 1.000000 Total energy: -1357.360054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.360054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.466128 (E_RNA) where: Base-Base interactions energy: -913.175 where: short stacking energy: -412.219 Base-Backbone interact. energy: 0.236 local terms energy: -445.528055 where: bonds (distance) C4'-P energy: -81.697 bonds (distance) P-C4' energy: -85.160 flat angles C4'-P-C4' energy: -87.820 flat angles P-C4'-P energy: -61.135 tors. eta vs tors. theta energy: -129.716 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: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1260.436586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.436586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.601947 (E_RNA) where: Base-Base interactions energy: -834.891 where: short stacking energy: -360.587 Base-Backbone interact. energy: -1.857 local terms energy: -424.853474 where: bonds (distance) C4'-P energy: -88.510 bonds (distance) P-C4' energy: -83.509 flat angles C4'-P-C4' energy: -89.074 flat angles P-C4'-P energy: -60.123 tors. eta vs tors. theta energy: -103.638 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: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1161.709946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.709946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.002763 (E_RNA) where: Base-Base interactions energy: -764.083 where: short stacking energy: -323.339 Base-Backbone interact. energy: -1.006 local terms energy: -397.913827 where: bonds (distance) C4'-P energy: -77.363 bonds (distance) P-C4' energy: -82.392 flat angles C4'-P-C4' energy: -89.574 flat angles P-C4'-P energy: -55.793 tors. eta vs tors. theta energy: -92.791 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: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1085.467591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.467591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.965652 (E_RNA) where: Base-Base interactions energy: -700.363 where: short stacking energy: -306.210 Base-Backbone interact. energy: -2.485 local terms energy: -383.117117 where: bonds (distance) C4'-P energy: -86.723 bonds (distance) P-C4' energy: -69.875 flat angles C4'-P-C4' energy: -74.550 flat angles P-C4'-P energy: -58.711 tors. eta vs tors. theta energy: -93.258 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: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1047.216656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.216656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.440792 (E_RNA) where: Base-Base interactions energy: -690.285 where: short stacking energy: -319.882 Base-Backbone interact. energy: 1.688 local terms energy: -360.843483 where: bonds (distance) C4'-P energy: -73.625 bonds (distance) P-C4' energy: -77.507 flat angles C4'-P-C4' energy: -80.818 flat angles P-C4'-P energy: -45.580 tors. eta vs tors. theta energy: -83.314 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -972.692223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.692223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.682617 (E_RNA) where: Base-Base interactions energy: -627.645 where: short stacking energy: -295.695 Base-Backbone interact. energy: 0.053 local terms energy: -349.091032 where: bonds (distance) C4'-P energy: -65.293 bonds (distance) P-C4' energy: -75.152 flat angles C4'-P-C4' energy: -86.001 flat angles P-C4'-P energy: -51.769 tors. eta vs tors. theta energy: -70.875 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -897.824364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.824364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.334760 (E_RNA) where: Base-Base interactions energy: -595.197 where: short stacking energy: -250.396 Base-Backbone interact. energy: 0.994 local terms energy: -305.132338 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -65.048 flat angles C4'-P-C4' energy: -76.921 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -65.887 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: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -863.110929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.110929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.054716 (E_RNA) where: Base-Base interactions energy: -551.444 where: short stacking energy: -250.083 Base-Backbone interact. energy: -2.411 local terms energy: -314.199131 where: bonds (distance) C4'-P energy: -68.651 bonds (distance) P-C4' energy: -57.726 flat angles C4'-P-C4' energy: -74.882 flat angles P-C4'-P energy: -49.300 tors. eta vs tors. theta energy: -63.641 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1526.902718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.902718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.913138 (E_RNA) where: Base-Base interactions energy: -1045.591 where: short stacking energy: -446.034 Base-Backbone interact. energy: -1.639 local terms energy: -484.683391 where: bonds (distance) C4'-P energy: -84.479 bonds (distance) P-C4' energy: -91.976 flat angles C4'-P-C4' energy: -100.341 flat angles P-C4'-P energy: -68.483 tors. eta vs tors. theta energy: -139.404 Dist. restrs. and SS energy: 5.010 (S_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: 134 Temperature: 0.950000 Total energy: -1470.190087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.190087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.040084 (E_RNA) where: Base-Base interactions energy: -1024.855 where: short stacking energy: -425.776 Base-Backbone interact. energy: -2.104 local terms energy: -450.080821 where: bonds (distance) C4'-P energy: -80.509 bonds (distance) P-C4' energy: -79.897 flat angles C4'-P-C4' energy: -91.961 flat angles P-C4'-P energy: -60.084 tors. eta vs tors. theta energy: -137.629 Dist. restrs. and SS energy: 6.850 (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: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1370.905726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.905726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.766259 (E_RNA) where: Base-Base interactions energy: -930.547 where: short stacking energy: -394.111 Base-Backbone interact. energy: 1.829 local terms energy: -443.048034 where: bonds (distance) C4'-P energy: -80.777 bonds (distance) P-C4' energy: -81.605 flat angles C4'-P-C4' energy: -87.039 flat angles P-C4'-P energy: -63.964 tors. eta vs tors. theta energy: -129.663 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: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1242.145808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.145808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.928165 (E_RNA) where: Base-Base interactions energy: -817.207 where: short stacking energy: -341.235 Base-Backbone interact. energy: -0.221 local terms energy: -425.499937 where: bonds (distance) C4'-P energy: -89.618 bonds (distance) P-C4' energy: -86.496 flat angles C4'-P-C4' energy: -96.328 flat angles P-C4'-P energy: -51.700 tors. eta vs tors. theta energy: -101.358 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: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1109.294313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.294313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.909837 (E_RNA) where: Base-Base interactions energy: -707.013 where: short stacking energy: -327.210 Base-Backbone interact. energy: 0.114 local terms energy: -403.011585 where: bonds (distance) C4'-P energy: -91.577 bonds (distance) P-C4' energy: -76.817 flat angles C4'-P-C4' energy: -87.121 flat angles P-C4'-P energy: -54.255 tors. eta vs tors. theta energy: -93.241 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1101.203222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.203222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.404784 (E_RNA) where: Base-Base interactions energy: -700.232 where: short stacking energy: -326.373 Base-Backbone interact. energy: -1.931 local terms energy: -401.242200 where: bonds (distance) C4'-P energy: -76.705 bonds (distance) P-C4' energy: -79.161 flat angles C4'-P-C4' energy: -99.114 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -100.786 Dist. restrs. and SS energy: 2.202 (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: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1054.161132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.161132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.997484 (E_RNA) where: Base-Base interactions energy: -704.337 where: short stacking energy: -304.144 Base-Backbone interact. energy: -0.053 local terms energy: -352.607476 where: bonds (distance) C4'-P energy: -66.187 bonds (distance) P-C4' energy: -62.884 flat angles C4'-P-C4' energy: -82.646 flat angles P-C4'-P energy: -58.244 tors. eta vs tors. theta energy: -82.646 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -973.036990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.036990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.480566 (E_RNA) where: Base-Base interactions energy: -611.216 where: short stacking energy: -253.883 Base-Backbone interact. energy: -0.986 local terms energy: -362.278425 where: bonds (distance) C4'-P energy: -78.267 bonds (distance) P-C4' energy: -73.335 flat angles C4'-P-C4' energy: -84.748 flat angles P-C4'-P energy: -55.666 tors. eta vs tors. theta energy: -70.262 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: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -874.426058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.426058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.632985 (E_RNA) where: Base-Base interactions energy: -569.436 where: short stacking energy: -250.022 Base-Backbone interact. energy: 1.994 local terms energy: -311.190316 where: bonds (distance) C4'-P energy: -73.106 bonds (distance) P-C4' energy: -71.186 flat angles C4'-P-C4' energy: -62.413 flat angles P-C4'-P energy: -46.732 tors. eta vs tors. theta energy: -57.754 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -904.428814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.428814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.512456 (E_RNA) where: Base-Base interactions energy: -580.914 where: short stacking energy: -241.010 Base-Backbone interact. energy: -0.690 local terms energy: -323.907581 where: bonds (distance) C4'-P energy: -64.131 bonds (distance) P-C4' energy: -78.927 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -58.500 tors. eta vs tors. theta energy: -65.165 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: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1533.022113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.022113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.783542 (E_RNA) where: Base-Base interactions energy: -1063.351 where: short stacking energy: -440.007 Base-Backbone interact. energy: -0.856 local terms energy: -473.575919 where: bonds (distance) C4'-P energy: -81.873 bonds (distance) P-C4' energy: -90.126 flat angles C4'-P-C4' energy: -93.986 flat angles P-C4'-P energy: -65.859 tors. eta vs tors. theta energy: -141.733 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1490.740348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.740348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.170328 (E_RNA) where: Base-Base interactions energy: -1032.860 where: short stacking energy: -419.180 Base-Backbone interact. energy: -0.946 local terms energy: -462.364686 where: bonds (distance) C4'-P energy: -79.484 bonds (distance) P-C4' energy: -77.057 flat angles C4'-P-C4' energy: -101.678 flat angles P-C4'-P energy: -66.928 tors. eta vs tors. theta energy: -137.218 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1361.161329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.161329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.593766 (E_RNA) where: Base-Base interactions energy: -918.165 where: short stacking energy: -394.883 Base-Backbone interact. energy: -0.724 local terms energy: -442.705294 where: bonds (distance) C4'-P energy: -82.961 bonds (distance) P-C4' energy: -85.598 flat angles C4'-P-C4' energy: -99.108 flat angles P-C4'-P energy: -52.399 tors. eta vs tors. theta energy: -122.639 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: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1193.306687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.306687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.194797 (E_RNA) where: Base-Base interactions energy: -789.472 where: short stacking energy: -341.758 Base-Backbone interact. energy: -0.141 local terms energy: -404.582208 where: bonds (distance) C4'-P energy: -71.665 bonds (distance) P-C4' energy: -85.157 flat angles C4'-P-C4' energy: -91.823 flat angles P-C4'-P energy: -50.890 tors. eta vs tors. theta energy: -105.047 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: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1139.419638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.419638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.160554 (E_RNA) where: Base-Base interactions energy: -766.525 where: short stacking energy: -337.724 Base-Backbone interact. energy: 4.027 local terms energy: -377.662382 where: bonds (distance) C4'-P energy: -65.940 bonds (distance) P-C4' energy: -76.518 flat angles C4'-P-C4' energy: -84.306 flat angles P-C4'-P energy: -55.118 tors. eta vs tors. theta energy: -95.781 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: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1046.444867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.444867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.387353 (E_RNA) where: Base-Base interactions energy: -681.541 where: short stacking energy: -297.436 Base-Backbone interact. energy: -1.438 local terms energy: -364.408501 where: bonds (distance) C4'-P energy: -80.779 bonds (distance) P-C4' energy: -68.471 flat angles C4'-P-C4' energy: -82.345 flat angles P-C4'-P energy: -50.597 tors. eta vs tors. theta energy: -82.217 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: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1015.008067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.008067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.894569 (E_RNA) where: Base-Base interactions energy: -672.884 where: short stacking energy: -321.775 Base-Backbone interact. energy: -2.068 local terms energy: -343.942965 where: bonds (distance) C4'-P energy: -67.097 bonds (distance) P-C4' energy: -72.181 flat angles C4'-P-C4' energy: -75.900 flat angles P-C4'-P energy: -44.341 tors. eta vs tors. theta energy: -84.424 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: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -983.390369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.390369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.521393 (E_RNA) where: Base-Base interactions energy: -625.983 where: short stacking energy: -279.491 Base-Backbone interact. energy: -4.349 local terms energy: -356.189673 where: bonds (distance) C4'-P energy: -73.556 bonds (distance) P-C4' energy: -68.782 flat angles C4'-P-C4' energy: -82.695 flat angles P-C4'-P energy: -59.671 tors. eta vs tors. theta energy: -71.486 Dist. restrs. and SS energy: 3.131 (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: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -898.102189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.102189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.783926 (E_RNA) where: Base-Base interactions energy: -596.571 where: short stacking energy: -273.050 Base-Backbone interact. energy: -1.076 local terms energy: -305.136174 where: bonds (distance) C4'-P energy: -70.562 bonds (distance) P-C4' energy: -68.311 flat angles C4'-P-C4' energy: -66.150 flat angles P-C4'-P energy: -43.679 tors. eta vs tors. theta energy: -56.434 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -887.705448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.705448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.838228 (E_RNA) where: Base-Base interactions energy: -588.423 where: short stacking energy: -254.769 Base-Backbone interact. energy: -1.001 local terms energy: -300.415000 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -77.573 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -45.182 tors. eta vs tors. theta energy: -60.624 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: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1527.328773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.328773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.850536 (E_RNA) where: Base-Base interactions energy: -1058.051 where: short stacking energy: -433.885 Base-Backbone interact. energy: -0.176 local terms energy: -473.624018 where: bonds (distance) C4'-P energy: -92.260 bonds (distance) P-C4' energy: -82.973 flat angles C4'-P-C4' energy: -93.462 flat angles P-C4'-P energy: -67.750 tors. eta vs tors. theta energy: -137.178 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1448.116427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.116427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.610997 (E_RNA) where: Base-Base interactions energy: -998.630 where: short stacking energy: -418.793 Base-Backbone interact. energy: -2.229 local terms energy: -454.752003 where: bonds (distance) C4'-P energy: -78.772 bonds (distance) P-C4' energy: -83.104 flat angles C4'-P-C4' energy: -92.630 flat angles P-C4'-P energy: -68.260 tors. eta vs tors. theta energy: -131.985 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1352.832821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.832821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.377890 (E_RNA) where: Base-Base interactions energy: -908.881 where: short stacking energy: -406.358 Base-Backbone interact. energy: -0.630 local terms energy: -443.866255 where: bonds (distance) C4'-P energy: -78.916 bonds (distance) P-C4' energy: -82.978 flat angles C4'-P-C4' energy: -92.660 flat angles P-C4'-P energy: -65.835 tors. eta vs tors. theta energy: -123.478 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1228.533734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.533734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.263008 (E_RNA) where: Base-Base interactions energy: -816.434 where: short stacking energy: -361.477 Base-Backbone interact. energy: -0.858 local terms energy: -411.971163 where: bonds (distance) C4'-P energy: -76.283 bonds (distance) P-C4' energy: -72.978 flat angles C4'-P-C4' energy: -94.158 flat angles P-C4'-P energy: -72.155 tors. eta vs tors. theta energy: -96.397 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: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1167.098192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.098192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.514808 (E_RNA) where: Base-Base interactions energy: -786.364 where: short stacking energy: -346.851 Base-Backbone interact. energy: -0.844 local terms energy: -381.307288 where: bonds (distance) C4'-P energy: -76.059 bonds (distance) P-C4' energy: -83.293 flat angles C4'-P-C4' energy: -78.676 flat angles P-C4'-P energy: -48.404 tors. eta vs tors. theta energy: -94.876 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: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1060.243481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.243481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.709367 (E_RNA) where: Base-Base interactions energy: -664.606 where: short stacking energy: -310.364 Base-Backbone interact. energy: 0.431 local terms energy: -397.534419 where: bonds (distance) C4'-P energy: -75.334 bonds (distance) P-C4' energy: -76.986 flat angles C4'-P-C4' energy: -93.830 flat angles P-C4'-P energy: -61.062 tors. eta vs tors. theta energy: -90.322 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1046.697587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.697587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.338623 (E_RNA) where: Base-Base interactions energy: -686.595 where: short stacking energy: -309.043 Base-Backbone interact. energy: -1.812 local terms energy: -360.931782 where: bonds (distance) C4'-P energy: -69.926 bonds (distance) P-C4' energy: -83.824 flat angles C4'-P-C4' energy: -81.327 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -84.944 Dist. restrs. and SS energy: 2.641 (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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -985.025152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.025152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.818267 (E_RNA) where: Base-Base interactions energy: -654.354 where: short stacking energy: -311.514 Base-Backbone interact. energy: -1.095 local terms energy: -331.369312 where: bonds (distance) C4'-P energy: -64.758 bonds (distance) P-C4' energy: -69.318 flat angles C4'-P-C4' energy: -70.059 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -85.245 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: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -947.195665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.195665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.355331 (E_RNA) where: Base-Base interactions energy: -635.692 where: short stacking energy: -257.279 Base-Backbone interact. energy: 1.326 local terms energy: -313.989045 where: bonds (distance) C4'-P energy: -72.392 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -77.683 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -74.764 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: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -872.808467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.808467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.131103 (E_RNA) where: Base-Base interactions energy: -579.151 where: short stacking energy: -262.215 Base-Backbone interact. energy: -1.430 local terms energy: -298.550017 where: bonds (distance) C4'-P energy: -55.494 bonds (distance) P-C4' energy: -68.296 flat angles C4'-P-C4' energy: -77.051 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -63.054 Dist. restrs. and SS energy: 6.323 (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: 137 Temperature: 0.900000 Total energy: -1527.928384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.928384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.345405 (E_RNA) where: Base-Base interactions energy: -1064.256 where: short stacking energy: -441.385 Base-Backbone interact. energy: -1.639 local terms energy: -469.450967 where: bonds (distance) C4'-P energy: -81.644 bonds (distance) P-C4' energy: -86.022 flat angles C4'-P-C4' energy: -99.634 flat angles P-C4'-P energy: -67.175 tors. eta vs tors. theta energy: -134.975 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1473.229117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.229117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.078340 (E_RNA) where: Base-Base interactions energy: -1032.025 where: short stacking energy: -425.844 Base-Backbone interact. energy: -1.098 local terms energy: -447.955406 where: bonds (distance) C4'-P energy: -70.248 bonds (distance) P-C4' energy: -93.938 flat angles C4'-P-C4' energy: -92.224 flat angles P-C4'-P energy: -63.877 tors. eta vs tors. theta energy: -127.668 Dist. restrs. and SS energy: 7.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1374.292013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.292013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.464357 (E_RNA) where: Base-Base interactions energy: -941.555 where: short stacking energy: -408.484 Base-Backbone interact. energy: 0.987 local terms energy: -434.896099 where: bonds (distance) C4'-P energy: -79.360 bonds (distance) P-C4' energy: -86.991 flat angles C4'-P-C4' energy: -86.155 flat angles P-C4'-P energy: -61.288 tors. eta vs tors. theta energy: -121.102 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: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1184.070312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.070312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.517941 (E_RNA) where: Base-Base interactions energy: -784.419 where: short stacking energy: -359.670 Base-Backbone interact. energy: -1.401 local terms energy: -400.697699 where: bonds (distance) C4'-P energy: -63.982 bonds (distance) P-C4' energy: -82.447 flat angles C4'-P-C4' energy: -87.156 flat angles P-C4'-P energy: -64.638 tors. eta vs tors. theta energy: -102.475 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1157.133659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.133659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.286702 (E_RNA) where: Base-Base interactions energy: -766.829 where: short stacking energy: -344.687 Base-Backbone interact. energy: 1.003 local terms energy: -392.461003 where: bonds (distance) C4'-P energy: -67.846 bonds (distance) P-C4' energy: -81.856 flat angles C4'-P-C4' energy: -90.876 flat angles P-C4'-P energy: -54.568 tors. eta vs tors. theta energy: -97.316 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1037.435361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.435361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.291567 (E_RNA) where: Base-Base interactions energy: -666.622 where: short stacking energy: -299.019 Base-Backbone interact. energy: -0.089 local terms energy: -373.580886 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -83.248 flat angles C4'-P-C4' energy: -77.241 flat angles P-C4'-P energy: -63.758 tors. eta vs tors. theta energy: -83.541 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1005.751734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.751734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.710673 (E_RNA) where: Base-Base interactions energy: -650.997 where: short stacking energy: -295.074 Base-Backbone interact. energy: -0.537 local terms energy: -358.176674 where: bonds (distance) C4'-P energy: -72.632 bonds (distance) P-C4' energy: -79.896 flat angles C4'-P-C4' energy: -76.451 flat angles P-C4'-P energy: -50.972 tors. eta vs tors. theta energy: -78.225 Dist. restrs. and SS energy: 3.959 (S_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: 137 Temperature: 1.250000 Total energy: -995.991582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.991582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.798492 (E_RNA) where: Base-Base interactions energy: -639.852 where: short stacking energy: -264.007 Base-Backbone interact. energy: 6.526 local terms energy: -366.471803 where: bonds (distance) C4'-P energy: -82.853 bonds (distance) P-C4' energy: -79.979 flat angles C4'-P-C4' energy: -79.190 flat angles P-C4'-P energy: -47.908 tors. eta vs tors. theta energy: -76.542 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -961.063187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.063187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.704000 (E_RNA) where: Base-Base interactions energy: -647.791 where: short stacking energy: -296.429 Base-Backbone interact. energy: -1.143 local terms energy: -312.769367 where: bonds (distance) C4'-P energy: -61.756 bonds (distance) P-C4' energy: -60.975 flat angles C4'-P-C4' energy: -74.388 flat angles P-C4'-P energy: -45.952 tors. eta vs tors. theta energy: -69.697 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: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -904.459912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.459912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.126664 (E_RNA) where: Base-Base interactions energy: -585.987 where: short stacking energy: -252.623 Base-Backbone interact. energy: 0.967 local terms energy: -323.106646 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -81.045 flat angles C4'-P-C4' energy: -69.686 flat angles P-C4'-P energy: -53.769 tors. eta vs tors. theta energy: -67.862 Dist. restrs. and SS energy: 3.667 (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: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1519.744886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.744886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.022006 (E_RNA) where: Base-Base interactions energy: -1055.271 where: short stacking energy: -447.240 Base-Backbone interact. energy: -1.191 local terms energy: -469.559373 where: bonds (distance) C4'-P energy: -80.923 bonds (distance) P-C4' energy: -86.083 flat angles C4'-P-C4' energy: -97.864 flat angles P-C4'-P energy: -64.409 tors. eta vs tors. theta energy: -140.280 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1465.550786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.550786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.278213 (E_RNA) where: Base-Base interactions energy: -1011.010 where: short stacking energy: -392.306 Base-Backbone interact. energy: -0.192 local terms energy: -462.076739 where: bonds (distance) C4'-P energy: -80.880 bonds (distance) P-C4' energy: -85.997 flat angles C4'-P-C4' energy: -94.783 flat angles P-C4'-P energy: -71.406 tors. eta vs tors. theta energy: -129.011 Dist. restrs. and SS energy: 7.727 (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: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1377.135320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.135320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.032393 (E_RNA) where: Base-Base interactions energy: -955.487 where: short stacking energy: -405.556 Base-Backbone interact. energy: -0.426 local terms energy: -422.119653 where: bonds (distance) C4'-P energy: -64.694 bonds (distance) P-C4' energy: -81.673 flat angles C4'-P-C4' energy: -87.557 flat angles P-C4'-P energy: -62.188 tors. eta vs tors. theta energy: -126.007 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: 138 Temperature: 1.050000 Total energy: -1187.092373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.092373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.716974 (E_RNA) where: Base-Base interactions energy: -772.350 where: short stacking energy: -349.092 Base-Backbone interact. energy: 0.213 local terms energy: -415.579799 where: bonds (distance) C4'-P energy: -72.743 bonds (distance) P-C4' energy: -79.379 flat angles C4'-P-C4' energy: -93.874 flat angles P-C4'-P energy: -67.397 tors. eta vs tors. theta energy: -102.186 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1145.270275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.270275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.151132 (E_RNA) where: Base-Base interactions energy: -736.640 where: short stacking energy: -348.804 Base-Backbone interact. energy: -1.557 local terms energy: -407.954562 where: bonds (distance) C4'-P energy: -83.176 bonds (distance) P-C4' energy: -82.573 flat angles C4'-P-C4' energy: -86.346 flat angles P-C4'-P energy: -60.673 tors. eta vs tors. theta energy: -95.186 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: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1051.327785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.327785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.593691 (E_RNA) where: Base-Base interactions energy: -688.784 where: short stacking energy: -300.503 Base-Backbone interact. energy: -1.422 local terms energy: -363.387979 where: bonds (distance) C4'-P energy: -67.618 bonds (distance) P-C4' energy: -84.574 flat angles C4'-P-C4' energy: -87.104 flat angles P-C4'-P energy: -42.192 tors. eta vs tors. theta energy: -81.900 Dist. restrs. and SS energy: 2.266 (S_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: 138 Temperature: 1.200000 Total energy: -997.214847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.214847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.701427 (E_RNA) where: Base-Base interactions energy: -674.280 where: short stacking energy: -270.570 Base-Backbone interact. energy: -1.176 local terms energy: -322.244889 where: bonds (distance) C4'-P energy: -70.359 bonds (distance) P-C4' energy: -74.092 flat angles C4'-P-C4' energy: -70.497 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -80.132 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: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -996.029907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.029907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.139147 (E_RNA) where: Base-Base interactions energy: -647.911 where: short stacking energy: -276.242 Base-Backbone interact. energy: 1.101 local terms energy: -351.329147 where: bonds (distance) C4'-P energy: -70.477 bonds (distance) P-C4' energy: -76.097 flat angles C4'-P-C4' energy: -76.537 flat angles P-C4'-P energy: -56.121 tors. eta vs tors. theta energy: -72.097 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -930.410123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.410123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.021029 (E_RNA) where: Base-Base interactions energy: -627.886 where: short stacking energy: -276.783 Base-Backbone interact. energy: -1.385 local terms energy: -302.750648 where: bonds (distance) C4'-P energy: -69.728 bonds (distance) P-C4' energy: -65.473 flat angles C4'-P-C4' energy: -57.739 flat angles P-C4'-P energy: -45.444 tors. eta vs tors. theta energy: -64.366 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -869.192956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.192956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.135005 (E_RNA) where: Base-Base interactions energy: -571.661 where: short stacking energy: -252.482 Base-Backbone interact. energy: -0.168 local terms energy: -301.306032 where: bonds (distance) C4'-P energy: -75.329 bonds (distance) P-C4' energy: -69.908 flat angles C4'-P-C4' energy: -69.818 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1525.040943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.040943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.999925 (E_RNA) where: Base-Base interactions energy: -1048.267 where: short stacking energy: -436.652 Base-Backbone interact. energy: 0.131 local terms energy: -483.863849 where: bonds (distance) C4'-P energy: -88.583 bonds (distance) P-C4' energy: -87.766 flat angles C4'-P-C4' energy: -95.963 flat angles P-C4'-P energy: -65.211 tors. eta vs tors. theta energy: -146.341 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1462.518693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.518693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.278490 (E_RNA) where: Base-Base interactions energy: -1033.115 where: short stacking energy: -411.092 Base-Backbone interact. energy: 0.412 local terms energy: -439.575838 where: bonds (distance) C4'-P energy: -79.215 bonds (distance) P-C4' energy: -85.317 flat angles C4'-P-C4' energy: -85.364 flat angles P-C4'-P energy: -60.102 tors. eta vs tors. theta energy: -129.577 Dist. restrs. and SS energy: 9.760 (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: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1340.945793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.945793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.244818 (E_RNA) where: Base-Base interactions energy: -888.695 where: short stacking energy: -367.608 Base-Backbone interact. energy: -1.393 local terms energy: -452.156796 where: bonds (distance) C4'-P energy: -88.162 bonds (distance) P-C4' energy: -95.682 flat angles C4'-P-C4' energy: -97.354 flat angles P-C4'-P energy: -54.384 tors. eta vs tors. theta energy: -116.575 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: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1196.374260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.374260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.707043 (E_RNA) where: Base-Base interactions energy: -806.633 where: short stacking energy: -346.444 Base-Backbone interact. energy: 0.762 local terms energy: -392.836718 where: bonds (distance) C4'-P energy: -62.672 bonds (distance) P-C4' energy: -80.203 flat angles C4'-P-C4' energy: -84.782 flat angles P-C4'-P energy: -56.331 tors. eta vs tors. theta energy: -108.849 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1118.395986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.395986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.260506 (E_RNA) where: Base-Base interactions energy: -747.183 where: short stacking energy: -314.447 Base-Backbone interact. energy: 11.452 local terms energy: -383.528941 where: bonds (distance) C4'-P energy: -84.767 bonds (distance) P-C4' energy: -71.806 flat angles C4'-P-C4' energy: -86.866 flat angles P-C4'-P energy: -54.524 tors. eta vs tors. theta energy: -85.566 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: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1028.259841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.259841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.711218 (E_RNA) where: Base-Base interactions energy: -669.903 where: short stacking energy: -272.642 Base-Backbone interact. energy: -1.784 local terms energy: -359.024035 where: bonds (distance) C4'-P energy: -76.111 bonds (distance) P-C4' energy: -76.408 flat angles C4'-P-C4' energy: -79.758 flat angles P-C4'-P energy: -46.034 tors. eta vs tors. theta energy: -80.713 Dist. restrs. and SS energy: 2.451 (S_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: 139 Temperature: 1.200000 Total energy: -1026.861776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.861776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.926210 (E_RNA) where: Base-Base interactions energy: -682.325 where: short stacking energy: -298.920 Base-Backbone interact. energy: 5.018 local terms energy: -352.619903 where: bonds (distance) C4'-P energy: -76.323 bonds (distance) P-C4' energy: -71.870 flat angles C4'-P-C4' energy: -86.854 flat angles P-C4'-P energy: -45.047 tors. eta vs tors. theta energy: -72.526 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -994.404610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.404610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.547083 (E_RNA) where: Base-Base interactions energy: -666.401 where: short stacking energy: -270.465 Base-Backbone interact. energy: -1.818 local terms energy: -327.328378 where: bonds (distance) C4'-P energy: -66.787 bonds (distance) P-C4' energy: -75.227 flat angles C4'-P-C4' energy: -73.235 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -67.739 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: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -901.871246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.871246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.595427 (E_RNA) where: Base-Base interactions energy: -578.414 where: short stacking energy: -257.229 Base-Backbone interact. energy: -0.911 local terms energy: -327.269965 where: bonds (distance) C4'-P energy: -78.700 bonds (distance) P-C4' energy: -68.122 flat angles C4'-P-C4' energy: -74.963 flat angles P-C4'-P energy: -47.663 tors. eta vs tors. theta energy: -57.823 Dist. restrs. and SS energy: 4.724 (S_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: 139 Temperature: 1.350000 Total energy: -933.156518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.156518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.017408 (E_RNA) where: Base-Base interactions energy: -626.698 where: short stacking energy: -281.624 Base-Backbone interact. energy: -0.793 local terms energy: -309.526452 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -60.512 flat angles C4'-P-C4' energy: -72.827 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -76.341 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1547.494409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.494409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.799819 (E_RNA) where: Base-Base interactions energy: -1062.164 where: short stacking energy: -438.309 Base-Backbone interact. energy: -4.111 local terms energy: -485.524455 where: bonds (distance) C4'-P energy: -89.727 bonds (distance) P-C4' energy: -84.555 flat angles C4'-P-C4' energy: -96.501 flat angles P-C4'-P energy: -71.741 tors. eta vs tors. theta energy: -143.001 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: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1472.821177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.821177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.506975 (E_RNA) where: Base-Base interactions energy: -1021.773 where: short stacking energy: -402.175 Base-Backbone interact. energy: 0.645 local terms energy: -460.379189 where: bonds (distance) C4'-P energy: -78.707 bonds (distance) P-C4' energy: -95.866 flat angles C4'-P-C4' energy: -96.007 flat angles P-C4'-P energy: -60.405 tors. eta vs tors. theta energy: -129.394 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1344.768253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.768253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.591762 (E_RNA) where: Base-Base interactions energy: -911.523 where: short stacking energy: -396.952 Base-Backbone interact. energy: 0.967 local terms energy: -435.035757 where: bonds (distance) C4'-P energy: -75.707 bonds (distance) P-C4' energy: -80.930 flat angles C4'-P-C4' energy: -103.352 flat angles P-C4'-P energy: -59.501 tors. eta vs tors. theta energy: -115.546 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: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1159.002130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.002130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.641732 (E_RNA) where: Base-Base interactions energy: -742.107 where: short stacking energy: -340.478 Base-Backbone interact. energy: -1.121 local terms energy: -418.413340 where: bonds (distance) C4'-P energy: -79.258 bonds (distance) P-C4' energy: -88.628 flat angles C4'-P-C4' energy: -83.152 flat angles P-C4'-P energy: -63.267 tors. eta vs tors. theta energy: -104.107 Dist. restrs. and SS energy: 2.640 (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: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1163.820392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.820392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.036458 (E_RNA) where: Base-Base interactions energy: -754.113 where: short stacking energy: -341.978 Base-Backbone interact. energy: 0.332 local terms energy: -411.255419 where: bonds (distance) C4'-P energy: -75.076 bonds (distance) P-C4' energy: -90.002 flat angles C4'-P-C4' energy: -84.642 flat angles P-C4'-P energy: -64.478 tors. eta vs tors. theta energy: -97.057 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: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1001.485754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.485754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.759803 (E_RNA) where: Base-Base interactions energy: -644.206 where: short stacking energy: -293.580 Base-Backbone interact. energy: 1.985 local terms energy: -361.539537 where: bonds (distance) C4'-P energy: -81.438 bonds (distance) P-C4' energy: -76.381 flat angles C4'-P-C4' energy: -73.319 flat angles P-C4'-P energy: -52.508 tors. eta vs tors. theta energy: -77.894 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1016.783317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.783317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.570125 (E_RNA) where: Base-Base interactions energy: -664.050 where: short stacking energy: -298.792 Base-Backbone interact. energy: -0.476 local terms energy: -356.044305 where: bonds (distance) C4'-P energy: -64.152 bonds (distance) P-C4' energy: -73.703 flat angles C4'-P-C4' energy: -78.261 flat angles P-C4'-P energy: -48.211 tors. eta vs tors. theta energy: -91.718 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -952.346474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.346474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.175949 (E_RNA) where: Base-Base interactions energy: -614.426 where: short stacking energy: -263.433 Base-Backbone interact. energy: -2.486 local terms energy: -336.263781 where: bonds (distance) C4'-P energy: -68.470 bonds (distance) P-C4' energy: -77.394 flat angles C4'-P-C4' energy: -80.140 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -65.689 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: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -909.159995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.159995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.890900 (E_RNA) where: Base-Base interactions energy: -575.041 where: short stacking energy: -250.448 Base-Backbone interact. energy: -0.684 local terms energy: -336.165976 where: bonds (distance) C4'-P energy: -71.684 bonds (distance) P-C4' energy: -70.704 flat angles C4'-P-C4' energy: -77.590 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -71.636 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -889.962373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.962373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.665047 (E_RNA) where: Base-Base interactions energy: -557.157 where: short stacking energy: -244.870 Base-Backbone interact. energy: 0.258 local terms energy: -337.765776 where: bonds (distance) C4'-P energy: -74.588 bonds (distance) P-C4' energy: -85.445 flat angles C4'-P-C4' energy: -73.290 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1532.543832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.543832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.715233 (E_RNA) where: Base-Base interactions energy: -1066.602 where: short stacking energy: -437.357 Base-Backbone interact. energy: -2.424 local terms energy: -467.689774 where: bonds (distance) C4'-P energy: -71.934 bonds (distance) P-C4' energy: -86.730 flat angles C4'-P-C4' energy: -98.919 flat angles P-C4'-P energy: -66.609 tors. eta vs tors. theta energy: -143.498 Dist. restrs. and SS energy: 4.171 (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: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1474.019947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.019947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.455616 (E_RNA) where: Base-Base interactions energy: -1013.977 where: short stacking energy: -428.639 Base-Backbone interact. energy: 0.738 local terms energy: -467.217069 where: bonds (distance) C4'-P energy: -87.237 bonds (distance) P-C4' energy: -89.872 flat angles C4'-P-C4' energy: -96.429 flat angles P-C4'-P energy: -67.621 tors. eta vs tors. theta energy: -126.057 Dist. restrs. and SS energy: 6.436 (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: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1383.534557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.534557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.184568 (E_RNA) where: Base-Base interactions energy: -947.831 where: short stacking energy: -411.353 Base-Backbone interact. energy: -1.248 local terms energy: -435.105143 where: bonds (distance) C4'-P energy: -83.980 bonds (distance) P-C4' energy: -71.305 flat angles C4'-P-C4' energy: -93.264 flat angles P-C4'-P energy: -66.433 tors. eta vs tors. theta energy: -120.122 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: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1169.915031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.915031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.299703 (E_RNA) where: Base-Base interactions energy: -776.485 where: short stacking energy: -352.690 Base-Backbone interact. energy: -1.273 local terms energy: -394.541812 where: bonds (distance) C4'-P energy: -74.676 bonds (distance) P-C4' energy: -90.790 flat angles C4'-P-C4' energy: -71.042 flat angles P-C4'-P energy: -61.009 tors. eta vs tors. theta energy: -97.024 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1143.892001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.892001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.672109 (E_RNA) where: Base-Base interactions energy: -750.822 where: short stacking energy: -348.673 Base-Backbone interact. energy: -1.143 local terms energy: -392.707499 where: bonds (distance) C4'-P energy: -64.915 bonds (distance) P-C4' energy: -77.520 flat angles C4'-P-C4' energy: -89.588 flat angles P-C4'-P energy: -54.342 tors. eta vs tors. theta energy: -106.342 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: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1038.614698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.614698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.496157 (E_RNA) where: Base-Base interactions energy: -655.686 where: short stacking energy: -299.125 Base-Backbone interact. energy: -0.431 local terms energy: -386.379158 where: bonds (distance) C4'-P energy: -71.867 bonds (distance) P-C4' energy: -85.253 flat angles C4'-P-C4' energy: -88.650 flat angles P-C4'-P energy: -57.917 tors. eta vs tors. theta energy: -82.692 Dist. restrs. and SS energy: 3.881 (S_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: 141 Temperature: 1.200000 Total energy: -993.282406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.282406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.237264 (E_RNA) where: Base-Base interactions energy: -627.990 where: short stacking energy: -270.310 Base-Backbone interact. energy: 1.817 local terms energy: -370.064495 where: bonds (distance) C4'-P energy: -75.657 bonds (distance) P-C4' energy: -82.381 flat angles C4'-P-C4' energy: -65.876 flat angles P-C4'-P energy: -58.577 tors. eta vs tors. theta energy: -87.573 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -983.990960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.990960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.211886 (E_RNA) where: Base-Base interactions energy: -625.763 where: short stacking energy: -268.887 Base-Backbone interact. energy: -0.987 local terms energy: -359.462339 where: bonds (distance) C4'-P energy: -69.768 bonds (distance) P-C4' energy: -81.765 flat angles C4'-P-C4' energy: -70.771 flat angles P-C4'-P energy: -59.648 tors. eta vs tors. theta energy: -77.510 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -915.084786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.084786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.377116 (E_RNA) where: Base-Base interactions energy: -609.171 where: short stacking energy: -279.264 Base-Backbone interact. energy: -0.889 local terms energy: -308.317214 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -74.441 flat angles C4'-P-C4' energy: -64.979 flat angles P-C4'-P energy: -47.155 tors. eta vs tors. theta energy: -68.770 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -870.007677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.007677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.977192 (E_RNA) where: Base-Base interactions energy: -547.269 where: short stacking energy: -244.623 Base-Backbone interact. energy: 0.898 local terms energy: -329.606340 where: bonds (distance) C4'-P energy: -69.328 bonds (distance) P-C4' energy: -88.038 flat angles C4'-P-C4' energy: -78.450 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -60.151 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1548.001712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.001712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.843557 (E_RNA) where: Base-Base interactions energy: -1065.354 where: short stacking energy: -443.713 Base-Backbone interact. energy: -2.454 local terms energy: -485.035388 where: bonds (distance) C4'-P energy: -88.166 bonds (distance) P-C4' energy: -88.658 flat angles C4'-P-C4' energy: -104.662 flat angles P-C4'-P energy: -64.854 tors. eta vs tors. theta energy: -138.695 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1456.758969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.758969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.356693 (E_RNA) where: Base-Base interactions energy: -996.399 where: short stacking energy: -410.702 Base-Backbone interact. energy: 0.044 local terms energy: -466.002001 where: bonds (distance) C4'-P energy: -86.224 bonds (distance) P-C4' energy: -78.315 flat angles C4'-P-C4' energy: -95.131 flat angles P-C4'-P energy: -65.102 tors. eta vs tors. theta energy: -141.230 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1372.438033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.438033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.499381 (E_RNA) where: Base-Base interactions energy: -947.240 where: short stacking energy: -402.078 Base-Backbone interact. energy: -2.418 local terms energy: -423.840830 where: bonds (distance) C4'-P energy: -69.170 bonds (distance) P-C4' energy: -79.179 flat angles C4'-P-C4' energy: -92.828 flat angles P-C4'-P energy: -61.644 tors. eta vs tors. theta energy: -121.020 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1194.295469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.295469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.933506 (E_RNA) where: Base-Base interactions energy: -794.341 where: short stacking energy: -354.687 Base-Backbone interact. energy: -2.725 local terms energy: -397.866760 where: bonds (distance) C4'-P energy: -78.672 bonds (distance) P-C4' energy: -71.502 flat angles C4'-P-C4' energy: -88.309 flat angles P-C4'-P energy: -58.499 tors. eta vs tors. theta energy: -100.885 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: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1183.062216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.062216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.045595 (E_RNA) where: Base-Base interactions energy: -791.273 where: short stacking energy: -329.370 Base-Backbone interact. energy: -3.442 local terms energy: -389.330575 where: bonds (distance) C4'-P energy: -72.065 bonds (distance) P-C4' energy: -66.145 flat angles C4'-P-C4' energy: -85.961 flat angles P-C4'-P energy: -62.440 tors. eta vs tors. theta energy: -102.720 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: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1098.046981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.046981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.899402 (E_RNA) where: Base-Base interactions energy: -719.908 where: short stacking energy: -323.135 Base-Backbone interact. energy: -1.772 local terms energy: -378.220074 where: bonds (distance) C4'-P energy: -69.279 bonds (distance) P-C4' energy: -71.119 flat angles C4'-P-C4' energy: -87.690 flat angles P-C4'-P energy: -54.155 tors. eta vs tors. theta energy: -95.977 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -977.337049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.337049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.261565 (E_RNA) where: Base-Base interactions energy: -657.633 where: short stacking energy: -275.369 Base-Backbone interact. energy: -1.736 local terms energy: -319.892236 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -75.517 flat angles C4'-P-C4' energy: -82.687 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -67.790 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -981.576591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.576591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.101533 (E_RNA) where: Base-Base interactions energy: -660.317 where: short stacking energy: -279.139 Base-Backbone interact. energy: -0.678 local terms energy: -323.106717 where: bonds (distance) C4'-P energy: -63.555 bonds (distance) P-C4' energy: -68.067 flat angles C4'-P-C4' energy: -65.178 flat angles P-C4'-P energy: -55.116 tors. eta vs tors. theta energy: -71.191 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -948.335329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.335329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.170753 (E_RNA) where: Base-Base interactions energy: -617.328 where: short stacking energy: -272.687 Base-Backbone interact. energy: -1.086 local terms energy: -333.756624 where: bonds (distance) C4'-P energy: -84.002 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -77.744 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -81.496 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -898.307707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.307707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.217279 (E_RNA) where: Base-Base interactions energy: -602.881 where: short stacking energy: -255.877 Base-Backbone interact. energy: 0.633 local terms energy: -298.969748 where: bonds (distance) C4'-P energy: -73.877 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -68.896 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -60.068 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: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1516.131638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.131638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.675776 (E_RNA) where: Base-Base interactions energy: -1036.435 where: short stacking energy: -428.731 Base-Backbone interact. energy: -2.441 local terms energy: -482.799455 where: bonds (distance) C4'-P energy: -88.348 bonds (distance) P-C4' energy: -91.510 flat angles C4'-P-C4' energy: -104.313 flat angles P-C4'-P energy: -61.472 tors. eta vs tors. theta energy: -137.156 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: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1463.515691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.515691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.422664 (E_RNA) where: Base-Base interactions energy: -1003.676 where: short stacking energy: -421.380 Base-Backbone interact. energy: -0.868 local terms energy: -464.878350 where: bonds (distance) C4'-P energy: -87.370 bonds (distance) P-C4' energy: -88.526 flat angles C4'-P-C4' energy: -92.107 flat angles P-C4'-P energy: -67.136 tors. eta vs tors. theta energy: -129.740 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1350.800246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.800246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.287126 (E_RNA) where: Base-Base interactions energy: -907.855 where: short stacking energy: -403.955 Base-Backbone interact. energy: -1.135 local terms energy: -443.296946 where: bonds (distance) C4'-P energy: -76.405 bonds (distance) P-C4' energy: -93.175 flat angles C4'-P-C4' energy: -97.827 flat angles P-C4'-P energy: -58.792 tors. eta vs tors. theta energy: -117.097 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1190.191127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.191127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.316267 (E_RNA) where: Base-Base interactions energy: -789.584 where: short stacking energy: -355.600 Base-Backbone interact. energy: 0.309 local terms energy: -402.040655 where: bonds (distance) C4'-P energy: -73.934 bonds (distance) P-C4' energy: -80.772 flat angles C4'-P-C4' energy: -95.658 flat angles P-C4'-P energy: -55.959 tors. eta vs tors. theta energy: -95.717 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: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1168.160039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.160039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.219763 (E_RNA) where: Base-Base interactions energy: -774.092 where: short stacking energy: -337.276 Base-Backbone interact. energy: -1.518 local terms energy: -396.609957 where: bonds (distance) C4'-P energy: -71.456 bonds (distance) P-C4' energy: -85.425 flat angles C4'-P-C4' energy: -88.798 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -100.834 Dist. restrs. and SS energy: 4.060 (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: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1144.812728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.812728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.561263 (E_RNA) where: Base-Base interactions energy: -744.497 where: short stacking energy: -328.151 Base-Backbone interact. energy: 2.140 local terms energy: -403.204327 where: bonds (distance) C4'-P energy: -89.684 bonds (distance) P-C4' energy: -82.816 flat angles C4'-P-C4' energy: -83.843 flat angles P-C4'-P energy: -55.697 tors. eta vs tors. theta energy: -91.163 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: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1017.225570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.225570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.507249 (E_RNA) where: Base-Base interactions energy: -632.074 where: short stacking energy: -288.154 Base-Backbone interact. energy: 0.653 local terms energy: -389.086372 where: bonds (distance) C4'-P energy: -77.478 bonds (distance) P-C4' energy: -74.379 flat angles C4'-P-C4' energy: -84.466 flat angles P-C4'-P energy: -69.474 tors. eta vs tors. theta energy: -83.289 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -982.431840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.431840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.449812 (E_RNA) where: Base-Base interactions energy: -618.909 where: short stacking energy: -277.590 Base-Backbone interact. energy: -2.420 local terms energy: -363.121583 where: bonds (distance) C4'-P energy: -71.012 bonds (distance) P-C4' energy: -77.162 flat angles C4'-P-C4' energy: -77.142 flat angles P-C4'-P energy: -55.305 tors. eta vs tors. theta energy: -82.501 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -972.306786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.306786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.628539 (E_RNA) where: Base-Base interactions energy: -655.128 where: short stacking energy: -261.040 Base-Backbone interact. energy: -2.126 local terms energy: -317.375027 where: bonds (distance) C4'-P energy: -60.999 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -77.439 flat angles P-C4'-P energy: -53.072 tors. eta vs tors. theta energy: -68.713 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: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -845.144601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.144601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.578701 (E_RNA) where: Base-Base interactions energy: -566.411 where: short stacking energy: -241.950 Base-Backbone interact. energy: 1.341 local terms energy: -281.508324 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -58.736 flat angles C4'-P-C4' energy: -76.205 flat angles P-C4'-P energy: -49.815 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1501.028104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.028104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.170988 (E_RNA) where: Base-Base interactions energy: -1022.763 where: short stacking energy: -438.300 Base-Backbone interact. energy: -0.506 local terms energy: -483.901836 where: bonds (distance) C4'-P energy: -86.096 bonds (distance) P-C4' energy: -89.734 flat angles C4'-P-C4' energy: -101.539 flat angles P-C4'-P energy: -71.408 tors. eta vs tors. theta energy: -135.124 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1501.934382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.934382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.245576 (E_RNA) where: Base-Base interactions energy: -1046.218 where: short stacking energy: -418.054 Base-Backbone interact. energy: -2.241 local terms energy: -456.787052 where: bonds (distance) C4'-P energy: -75.426 bonds (distance) P-C4' energy: -84.466 flat angles C4'-P-C4' energy: -92.561 flat angles P-C4'-P energy: -69.625 tors. eta vs tors. theta energy: -134.708 Dist. restrs. and SS energy: 3.311 (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: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1345.545566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.545566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.261180 (E_RNA) where: Base-Base interactions energy: -920.015 where: short stacking energy: -411.634 Base-Backbone interact. energy: -1.734 local terms energy: -424.511730 where: bonds (distance) C4'-P energy: -80.744 bonds (distance) P-C4' energy: -78.997 flat angles C4'-P-C4' energy: -82.105 flat angles P-C4'-P energy: -61.545 tors. eta vs tors. theta energy: -121.120 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1223.652063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.652063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.638985 (E_RNA) where: Base-Base interactions energy: -807.656 where: short stacking energy: -339.547 Base-Backbone interact. energy: -1.048 local terms energy: -415.934051 where: bonds (distance) C4'-P energy: -78.584 bonds (distance) P-C4' energy: -84.235 flat angles C4'-P-C4' energy: -92.125 flat angles P-C4'-P energy: -61.039 tors. eta vs tors. theta energy: -99.951 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: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1141.073773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.073773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.162824 (E_RNA) where: Base-Base interactions energy: -751.948 where: short stacking energy: -324.048 Base-Backbone interact. energy: 2.586 local terms energy: -392.801080 where: bonds (distance) C4'-P energy: -68.421 bonds (distance) P-C4' energy: -82.711 flat angles C4'-P-C4' energy: -86.551 flat angles P-C4'-P energy: -56.386 tors. eta vs tors. theta energy: -98.732 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: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1113.121079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.121079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.058042 (E_RNA) where: Base-Base interactions energy: -718.489 where: short stacking energy: -309.832 Base-Backbone interact. energy: 0.803 local terms energy: -398.371653 where: bonds (distance) C4'-P energy: -84.599 bonds (distance) P-C4' energy: -90.754 flat angles C4'-P-C4' energy: -83.753 flat angles P-C4'-P energy: -54.712 tors. eta vs tors. theta energy: -84.553 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1008.055355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.055355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.926465 (E_RNA) where: Base-Base interactions energy: -655.508 where: short stacking energy: -292.677 Base-Backbone interact. energy: -1.434 local terms energy: -352.984168 where: bonds (distance) C4'-P energy: -73.544 bonds (distance) P-C4' energy: -69.303 flat angles C4'-P-C4' energy: -83.830 flat angles P-C4'-P energy: -52.782 tors. eta vs tors. theta energy: -73.525 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: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1004.493933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.493933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.898784 (E_RNA) where: Base-Base interactions energy: -645.506 where: short stacking energy: -285.225 Base-Backbone interact. energy: 0.351 local terms energy: -363.743125 where: bonds (distance) C4'-P energy: -76.266 bonds (distance) P-C4' energy: -60.879 flat angles C4'-P-C4' energy: -85.042 flat angles P-C4'-P energy: -58.719 tors. eta vs tors. theta energy: -82.837 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -934.571032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.571032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.790186 (E_RNA) where: Base-Base interactions energy: -624.150 where: short stacking energy: -265.427 Base-Backbone interact. energy: -2.555 local terms energy: -310.085067 where: bonds (distance) C4'-P energy: -72.702 bonds (distance) P-C4' energy: -63.472 flat angles C4'-P-C4' energy: -60.333 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -71.496 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -893.038574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.038574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.897803 (E_RNA) where: Base-Base interactions energy: -583.530 where: short stacking energy: -259.001 Base-Backbone interact. energy: -1.344 local terms energy: -311.024183 where: bonds (distance) C4'-P energy: -64.020 bonds (distance) P-C4' energy: -75.581 flat angles C4'-P-C4' energy: -72.529 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -58.159 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1492.648357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.648357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.689597 (E_RNA) where: Base-Base interactions energy: -1027.098 where: short stacking energy: -437.998 Base-Backbone interact. energy: 0.571 local terms energy: -470.163452 where: bonds (distance) C4'-P energy: -86.232 bonds (distance) P-C4' energy: -86.898 flat angles C4'-P-C4' energy: -93.175 flat angles P-C4'-P energy: -69.145 tors. eta vs tors. theta energy: -134.714 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1509.975699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.975699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.970085 (E_RNA) where: Base-Base interactions energy: -1067.190 where: short stacking energy: -401.686 Base-Backbone interact. energy: -2.580 local terms energy: -445.200045 where: bonds (distance) C4'-P energy: -87.181 bonds (distance) P-C4' energy: -77.124 flat angles C4'-P-C4' energy: -91.540 flat angles P-C4'-P energy: -61.683 tors. eta vs tors. theta energy: -127.672 Dist. restrs. and SS energy: 4.994 (S_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: 145 Temperature: 1.000000 Total energy: -1340.333680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.333680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.185581 (E_RNA) where: Base-Base interactions energy: -904.572 where: short stacking energy: -392.093 Base-Backbone interact. energy: -3.168 local terms energy: -433.445423 where: bonds (distance) C4'-P energy: -75.782 bonds (distance) P-C4' energy: -74.309 flat angles C4'-P-C4' energy: -101.927 flat angles P-C4'-P energy: -63.285 tors. eta vs tors. theta energy: -118.142 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: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1246.899575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.899575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.834591 (E_RNA) where: Base-Base interactions energy: -843.331 where: short stacking energy: -369.997 Base-Backbone interact. energy: -1.672 local terms energy: -402.830717 where: bonds (distance) C4'-P energy: -87.063 bonds (distance) P-C4' energy: -80.812 flat angles C4'-P-C4' energy: -87.205 flat angles P-C4'-P energy: -51.520 tors. eta vs tors. theta energy: -96.230 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: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1178.345737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.345737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.172356 (E_RNA) where: Base-Base interactions energy: -777.392 where: short stacking energy: -347.273 Base-Backbone interact. energy: 0.212 local terms energy: -401.991966 where: bonds (distance) C4'-P energy: -74.488 bonds (distance) P-C4' energy: -76.622 flat angles C4'-P-C4' energy: -92.599 flat angles P-C4'-P energy: -55.511 tors. eta vs tors. theta energy: -102.772 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1055.173310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.173310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.921304 (E_RNA) where: Base-Base interactions energy: -678.405 where: short stacking energy: -320.025 Base-Backbone interact. energy: -0.640 local terms energy: -376.877103 where: bonds (distance) C4'-P energy: -65.071 bonds (distance) P-C4' energy: -83.416 flat angles C4'-P-C4' energy: -70.522 flat angles P-C4'-P energy: -63.980 tors. eta vs tors. theta energy: -93.890 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1003.614677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.614677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.789438 (E_RNA) where: Base-Base interactions energy: -678.386 where: short stacking energy: -299.018 Base-Backbone interact. energy: 0.350 local terms energy: -327.753547 where: bonds (distance) C4'-P energy: -64.342 bonds (distance) P-C4' energy: -67.065 flat angles C4'-P-C4' energy: -84.158 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -73.049 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -937.062904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.062904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.666341 (E_RNA) where: Base-Base interactions energy: -595.361 where: short stacking energy: -248.853 Base-Backbone interact. energy: -0.770 local terms energy: -342.535553 where: bonds (distance) C4'-P energy: -72.870 bonds (distance) P-C4' energy: -88.613 flat angles C4'-P-C4' energy: -67.341 flat angles P-C4'-P energy: -52.677 tors. eta vs tors. theta energy: -61.035 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -958.505625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.505625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.123014 (E_RNA) where: Base-Base interactions energy: -643.380 where: short stacking energy: -265.421 Base-Backbone interact. energy: -1.582 local terms energy: -319.160875 where: bonds (distance) C4'-P energy: -68.650 bonds (distance) P-C4' energy: -79.172 flat angles C4'-P-C4' energy: -66.449 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -62.838 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -871.898008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.898008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.366733 (E_RNA) where: Base-Base interactions energy: -559.565 where: short stacking energy: -240.774 Base-Backbone interact. energy: -2.279 local terms energy: -311.522261 where: bonds (distance) C4'-P energy: -67.104 bonds (distance) P-C4' energy: -70.595 flat angles C4'-P-C4' energy: -63.289 flat angles P-C4'-P energy: -46.094 tors. eta vs tors. theta energy: -64.439 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: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1523.399458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.399458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.733596 (E_RNA) where: Base-Base interactions energy: -1052.151 where: short stacking energy: -442.498 Base-Backbone interact. energy: 1.097 local terms energy: -477.679879 where: bonds (distance) C4'-P energy: -83.691 bonds (distance) P-C4' energy: -80.123 flat angles C4'-P-C4' energy: -93.367 flat angles P-C4'-P energy: -81.609 tors. eta vs tors. theta energy: -138.891 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: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1482.799477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.799477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.020473 (E_RNA) where: Base-Base interactions energy: -1007.620 where: short stacking energy: -430.106 Base-Backbone interact. energy: -1.900 local terms energy: -478.500584 where: bonds (distance) C4'-P energy: -92.337 bonds (distance) P-C4' energy: -89.839 flat angles C4'-P-C4' energy: -100.723 flat angles P-C4'-P energy: -58.831 tors. eta vs tors. theta energy: -136.771 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1354.245370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.245370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.556679 (E_RNA) where: Base-Base interactions energy: -909.948 where: short stacking energy: -411.763 Base-Backbone interact. energy: -0.055 local terms energy: -444.552872 where: bonds (distance) C4'-P energy: -78.166 bonds (distance) P-C4' energy: -85.667 flat angles C4'-P-C4' energy: -87.085 flat angles P-C4'-P energy: -60.193 tors. eta vs tors. theta energy: -133.442 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: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1232.812876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.812876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.278851 (E_RNA) where: Base-Base interactions energy: -824.715 where: short stacking energy: -371.333 Base-Backbone interact. energy: -1.880 local terms energy: -406.684751 where: bonds (distance) C4'-P energy: -76.281 bonds (distance) P-C4' energy: -82.837 flat angles C4'-P-C4' energy: -87.794 flat angles P-C4'-P energy: -51.694 tors. eta vs tors. theta energy: -108.078 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: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1146.012694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.012694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.393223 (E_RNA) where: Base-Base interactions energy: -769.607 where: short stacking energy: -340.522 Base-Backbone interact. energy: -2.207 local terms energy: -374.578589 where: bonds (distance) C4'-P energy: -68.889 bonds (distance) P-C4' energy: -68.854 flat angles C4'-P-C4' energy: -80.678 flat angles P-C4'-P energy: -57.561 tors. eta vs tors. theta energy: -98.596 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: 146 Temperature: 1.150000 Total energy: -1045.273538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.273538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.443193 (E_RNA) where: Base-Base interactions energy: -687.529 where: short stacking energy: -306.224 Base-Backbone interact. energy: 2.130 local terms energy: -361.043409 where: bonds (distance) C4'-P energy: -80.308 bonds (distance) P-C4' energy: -73.706 flat angles C4'-P-C4' energy: -71.970 flat angles P-C4'-P energy: -53.590 tors. eta vs tors. theta energy: -81.470 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: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1025.013668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.013668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.155958 (E_RNA) where: Base-Base interactions energy: -658.956 where: short stacking energy: -285.518 Base-Backbone interact. energy: 0.536 local terms energy: -368.735557 where: bonds (distance) C4'-P energy: -67.486 bonds (distance) P-C4' energy: -84.786 flat angles C4'-P-C4' energy: -84.338 flat angles P-C4'-P energy: -49.967 tors. eta vs tors. theta energy: -82.158 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -964.629575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.629575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.200982 (E_RNA) where: Base-Base interactions energy: -634.483 where: short stacking energy: -271.534 Base-Backbone interact. energy: -1.187 local terms energy: -332.530794 where: bonds (distance) C4'-P energy: -71.150 bonds (distance) P-C4' energy: -70.893 flat angles C4'-P-C4' energy: -70.452 flat angles P-C4'-P energy: -46.765 tors. eta vs tors. theta energy: -73.270 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -976.206818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.206818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.128194 (E_RNA) where: Base-Base interactions energy: -644.505 where: short stacking energy: -273.010 Base-Backbone interact. energy: -0.361 local terms energy: -339.263115 where: bonds (distance) C4'-P energy: -68.326 bonds (distance) P-C4' energy: -84.447 flat angles C4'-P-C4' energy: -72.678 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -70.999 Dist. restrs. and SS energy: 7.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -902.142052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.142052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.793749 (E_RNA) where: Base-Base interactions energy: -587.210 where: short stacking energy: -270.891 Base-Backbone interact. energy: 3.059 local terms energy: -319.642721 where: bonds (distance) C4'-P energy: -78.743 bonds (distance) P-C4' energy: -71.662 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -67.283 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1528.135628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.135628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.545952 (E_RNA) where: Base-Base interactions energy: -1064.180 where: short stacking energy: -428.885 Base-Backbone interact. energy: 0.885 local terms energy: -471.250583 where: bonds (distance) C4'-P energy: -80.276 bonds (distance) P-C4' energy: -79.013 flat angles C4'-P-C4' energy: -100.778 flat angles P-C4'-P energy: -72.784 tors. eta vs tors. theta energy: -138.400 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: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1456.452224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.452224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.891068 (E_RNA) where: Base-Base interactions energy: -1006.174 where: short stacking energy: -419.190 Base-Backbone interact. energy: -0.533 local terms energy: -456.183905 where: bonds (distance) C4'-P energy: -82.112 bonds (distance) P-C4' energy: -93.002 flat angles C4'-P-C4' energy: -87.236 flat angles P-C4'-P energy: -63.999 tors. eta vs tors. theta energy: -129.836 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1363.123670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.123670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.709877 (E_RNA) where: Base-Base interactions energy: -913.961 where: short stacking energy: -410.859 Base-Backbone interact. energy: -2.088 local terms energy: -448.660830 where: bonds (distance) C4'-P energy: -79.093 bonds (distance) P-C4' energy: -77.570 flat angles C4'-P-C4' energy: -95.400 flat angles P-C4'-P energy: -72.453 tors. eta vs tors. theta energy: -124.145 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: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1267.758562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.758562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.475105 (E_RNA) where: Base-Base interactions energy: -875.940 where: short stacking energy: -396.773 Base-Backbone interact. energy: -1.363 local terms energy: -391.172047 where: bonds (distance) C4'-P energy: -66.274 bonds (distance) P-C4' energy: -80.289 flat angles C4'-P-C4' energy: -85.228 flat angles P-C4'-P energy: -56.975 tors. eta vs tors. theta energy: -102.406 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: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1139.809846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.809846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.434306 (E_RNA) where: Base-Base interactions energy: -747.334 where: short stacking energy: -330.799 Base-Backbone interact. energy: -0.914 local terms energy: -392.186652 where: bonds (distance) C4'-P energy: -78.006 bonds (distance) P-C4' energy: -76.848 flat angles C4'-P-C4' energy: -87.836 flat angles P-C4'-P energy: -58.464 tors. eta vs tors. theta energy: -91.034 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: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1060.947719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.947719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.934414 (E_RNA) where: Base-Base interactions energy: -704.557 where: short stacking energy: -322.738 Base-Backbone interact. energy: 0.281 local terms energy: -358.657982 where: bonds (distance) C4'-P energy: -73.251 bonds (distance) P-C4' energy: -78.725 flat angles C4'-P-C4' energy: -79.977 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -88.453 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1073.115519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.115519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.254924 (E_RNA) where: Base-Base interactions energy: -677.058 where: short stacking energy: -304.205 Base-Backbone interact. energy: 0.926 local terms energy: -398.122554 where: bonds (distance) C4'-P energy: -77.575 bonds (distance) P-C4' energy: -82.675 flat angles C4'-P-C4' energy: -86.777 flat angles P-C4'-P energy: -66.502 tors. eta vs tors. theta energy: -84.594 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -954.702030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.702030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.134834 (E_RNA) where: Base-Base interactions energy: -622.374 where: short stacking energy: -266.687 Base-Backbone interact. energy: -0.262 local terms energy: -338.499322 where: bonds (distance) C4'-P energy: -76.977 bonds (distance) P-C4' energy: -79.106 flat angles C4'-P-C4' energy: -76.361 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -77.688 Dist. restrs. and SS energy: 6.433 (S_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: 147 Temperature: 1.300000 Total energy: -955.568196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.568196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.371934 (E_RNA) where: Base-Base interactions energy: -626.316 where: short stacking energy: -290.108 Base-Backbone interact. energy: -0.703 local terms energy: -330.352615 where: bonds (distance) C4'-P energy: -70.674 bonds (distance) P-C4' energy: -77.395 flat angles C4'-P-C4' energy: -63.988 flat angles P-C4'-P energy: -49.653 tors. eta vs tors. theta energy: -68.643 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -893.741477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.741477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.788970 (E_RNA) where: Base-Base interactions energy: -609.894 where: short stacking energy: -262.781 Base-Backbone interact. energy: 8.334 local terms energy: -294.228777 where: bonds (distance) C4'-P energy: -67.696 bonds (distance) P-C4' energy: -62.263 flat angles C4'-P-C4' energy: -61.788 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -66.202 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1549.258455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.258455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.871200 (E_RNA) where: Base-Base interactions energy: -1077.661 where: short stacking energy: -436.469 Base-Backbone interact. energy: -4.284 local terms energy: -471.926304 where: bonds (distance) C4'-P energy: -86.548 bonds (distance) P-C4' energy: -82.108 flat angles C4'-P-C4' energy: -98.971 flat angles P-C4'-P energy: -68.305 tors. eta vs tors. theta energy: -135.995 Dist. restrs. and SS energy: 4.613 (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: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1501.199511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.199511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.323945 (E_RNA) where: Base-Base interactions energy: -1053.156 where: short stacking energy: -439.879 Base-Backbone interact. energy: 0.704 local terms energy: -454.871067 where: bonds (distance) C4'-P energy: -84.178 bonds (distance) P-C4' energy: -84.246 flat angles C4'-P-C4' energy: -84.146 flat angles P-C4'-P energy: -61.349 tors. eta vs tors. theta energy: -140.952 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1369.791362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.791362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.806116 (E_RNA) where: Base-Base interactions energy: -927.509 where: short stacking energy: -383.559 Base-Backbone interact. energy: -1.924 local terms energy: -441.373120 where: bonds (distance) C4'-P energy: -74.367 bonds (distance) P-C4' energy: -91.741 flat angles C4'-P-C4' energy: -95.084 flat angles P-C4'-P energy: -65.319 tors. eta vs tors. theta energy: -114.862 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1253.153863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.153863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.147181 (E_RNA) where: Base-Base interactions energy: -820.814 where: short stacking energy: -378.039 Base-Backbone interact. energy: -2.746 local terms energy: -430.587330 where: bonds (distance) C4'-P energy: -80.791 bonds (distance) P-C4' energy: -87.396 flat angles C4'-P-C4' energy: -86.010 flat angles P-C4'-P energy: -60.865 tors. eta vs tors. theta energy: -115.525 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: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1095.810236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.810236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.077317 (E_RNA) where: Base-Base interactions energy: -702.191 where: short stacking energy: -297.636 Base-Backbone interact. energy: 1.243 local terms energy: -395.129502 where: bonds (distance) C4'-P energy: -80.729 bonds (distance) P-C4' energy: -80.994 flat angles C4'-P-C4' energy: -86.291 flat angles P-C4'-P energy: -64.429 tors. eta vs tors. theta energy: -82.687 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: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1018.462487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.462487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.339540 (E_RNA) where: Base-Base interactions energy: -666.650 where: short stacking energy: -282.250 Base-Backbone interact. energy: 0.995 local terms energy: -355.685340 where: bonds (distance) C4'-P energy: -67.340 bonds (distance) P-C4' energy: -72.681 flat angles C4'-P-C4' energy: -91.741 flat angles P-C4'-P energy: -46.414 tors. eta vs tors. theta energy: -77.508 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -994.313917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.313917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.106556 (E_RNA) where: Base-Base interactions energy: -647.017 where: short stacking energy: -306.786 Base-Backbone interact. energy: 1.381 local terms energy: -353.470963 where: bonds (distance) C4'-P energy: -66.350 bonds (distance) P-C4' energy: -70.388 flat angles C4'-P-C4' energy: -84.262 flat angles P-C4'-P energy: -46.642 tors. eta vs tors. theta energy: -85.828 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -955.078273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.078273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.537752 (E_RNA) where: Base-Base interactions energy: -609.949 where: short stacking energy: -273.448 Base-Backbone interact. energy: -0.025 local terms energy: -346.563768 where: bonds (distance) C4'-P energy: -76.910 bonds (distance) P-C4' energy: -69.339 flat angles C4'-P-C4' energy: -70.115 flat angles P-C4'-P energy: -63.313 tors. eta vs tors. theta energy: -66.887 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -913.592878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.592878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.292803 (E_RNA) where: Base-Base interactions energy: -561.961 where: short stacking energy: -249.795 Base-Backbone interact. energy: -0.146 local terms energy: -356.186181 where: bonds (distance) C4'-P energy: -73.596 bonds (distance) P-C4' energy: -82.876 flat angles C4'-P-C4' energy: -77.628 flat angles P-C4'-P energy: -50.420 tors. eta vs tors. theta energy: -71.666 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: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -846.768087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.768087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.218222 (E_RNA) where: Base-Base interactions energy: -545.060 where: short stacking energy: -229.492 Base-Backbone interact. energy: 3.650 local terms energy: -308.808350 where: bonds (distance) C4'-P energy: -77.312 bonds (distance) P-C4' energy: -64.454 flat angles C4'-P-C4' energy: -76.487 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -46.523 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: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1565.694498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.694498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.956094 (E_RNA) where: Base-Base interactions energy: -1094.959 where: short stacking energy: -431.631 Base-Backbone interact. energy: -2.616 local terms energy: -472.380789 where: bonds (distance) C4'-P energy: -83.521 bonds (distance) P-C4' energy: -86.183 flat angles C4'-P-C4' energy: -99.619 flat angles P-C4'-P energy: -62.549 tors. eta vs tors. theta energy: -140.509 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: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1468.192099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.192099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.619159 (E_RNA) where: Base-Base interactions energy: -1027.228 where: short stacking energy: -411.498 Base-Backbone interact. energy: -1.444 local terms energy: -448.946435 where: bonds (distance) C4'-P energy: -79.456 bonds (distance) P-C4' energy: -81.306 flat angles C4'-P-C4' energy: -97.270 flat angles P-C4'-P energy: -60.571 tors. eta vs tors. theta energy: -130.343 Dist. restrs. and SS energy: 9.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1365.601465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.601465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.588377 (E_RNA) where: Base-Base interactions energy: -940.673 where: short stacking energy: -399.822 Base-Backbone interact. energy: -1.128 local terms energy: -424.788193 where: bonds (distance) C4'-P energy: -88.753 bonds (distance) P-C4' energy: -82.712 flat angles C4'-P-C4' energy: -81.034 flat angles P-C4'-P energy: -52.819 tors. eta vs tors. theta energy: -119.471 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1240.618390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.618390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.939387 (E_RNA) where: Base-Base interactions energy: -837.386 where: short stacking energy: -360.462 Base-Backbone interact. energy: -1.059 local terms energy: -402.494073 where: bonds (distance) C4'-P energy: -73.945 bonds (distance) P-C4' energy: -78.507 flat angles C4'-P-C4' energy: -97.373 flat angles P-C4'-P energy: -52.226 tors. eta vs tors. theta energy: -100.442 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: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1131.297080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.297080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.194688 (E_RNA) where: Base-Base interactions energy: -734.563 where: short stacking energy: -341.349 Base-Backbone interact. energy: -0.403 local terms energy: -397.228187 where: bonds (distance) C4'-P energy: -65.431 bonds (distance) P-C4' energy: -80.427 flat angles C4'-P-C4' energy: -83.687 flat angles P-C4'-P energy: -67.931 tors. eta vs tors. theta energy: -99.752 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1058.306165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.306165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.160980 (E_RNA) where: Base-Base interactions energy: -707.421 where: short stacking energy: -306.874 Base-Backbone interact. energy: 0.613 local terms energy: -353.352734 where: bonds (distance) C4'-P energy: -70.464 bonds (distance) P-C4' energy: -60.424 flat angles C4'-P-C4' energy: -70.121 flat angles P-C4'-P energy: -63.428 tors. eta vs tors. theta energy: -88.915 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1011.660685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.660685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.337757 (E_RNA) where: Base-Base interactions energy: -655.412 where: short stacking energy: -284.052 Base-Backbone interact. energy: 1.635 local terms energy: -359.559822 where: bonds (distance) C4'-P energy: -71.190 bonds (distance) P-C4' energy: -76.565 flat angles C4'-P-C4' energy: -86.267 flat angles P-C4'-P energy: -53.843 tors. eta vs tors. theta energy: -71.694 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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -982.435030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.435030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.162791 (E_RNA) where: Base-Base interactions energy: -624.746 where: short stacking energy: -292.704 Base-Backbone interact. energy: 1.415 local terms energy: -361.831560 where: bonds (distance) C4'-P energy: -74.114 bonds (distance) P-C4' energy: -74.488 flat angles C4'-P-C4' energy: -87.126 flat angles P-C4'-P energy: -48.486 tors. eta vs tors. theta energy: -77.618 Dist. restrs. and SS energy: 2.728 (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: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -911.580177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.580177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.848791 (E_RNA) where: Base-Base interactions energy: -592.029 where: short stacking energy: -260.142 Base-Backbone interact. energy: 0.251 local terms energy: -321.071194 where: bonds (distance) C4'-P energy: -74.322 bonds (distance) P-C4' energy: -64.226 flat angles C4'-P-C4' energy: -78.944 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -63.441 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: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -851.726194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.726194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.814559 (E_RNA) where: Base-Base interactions energy: -549.871 where: short stacking energy: -257.385 Base-Backbone interact. energy: -0.696 local terms energy: -304.247777 where: bonds (distance) C4'-P energy: -64.691 bonds (distance) P-C4' energy: -69.424 flat angles C4'-P-C4' energy: -70.822 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -61.812 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1526.890257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.890257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.104000 (E_RNA) where: Base-Base interactions energy: -1067.463 where: short stacking energy: -428.006 Base-Backbone interact. energy: -1.142 local terms energy: -462.499165 where: bonds (distance) C4'-P energy: -76.457 bonds (distance) P-C4' energy: -87.640 flat angles C4'-P-C4' energy: -100.540 flat angles P-C4'-P energy: -59.700 tors. eta vs tors. theta energy: -138.163 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1482.026543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.026543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.177611 (E_RNA) where: Base-Base interactions energy: -1037.598 where: short stacking energy: -432.904 Base-Backbone interact. energy: 1.446 local terms energy: -455.026029 where: bonds (distance) C4'-P energy: -88.302 bonds (distance) P-C4' energy: -81.049 flat angles C4'-P-C4' energy: -91.518 flat angles P-C4'-P energy: -56.826 tors. eta vs tors. theta energy: -137.331 Dist. restrs. and SS energy: 9.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1390.300050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.300050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.908291 (E_RNA) where: Base-Base interactions energy: -969.390 where: short stacking energy: -419.698 Base-Backbone interact. energy: 0.088 local terms energy: -421.606455 where: bonds (distance) C4'-P energy: -70.002 bonds (distance) P-C4' energy: -74.057 flat angles C4'-P-C4' energy: -82.888 flat angles P-C4'-P energy: -63.284 tors. eta vs tors. theta energy: -131.376 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1265.382344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.382344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.258803 (E_RNA) where: Base-Base interactions energy: -848.921 where: short stacking energy: -375.296 Base-Backbone interact. energy: -2.507 local terms energy: -414.830475 where: bonds (distance) C4'-P energy: -69.745 bonds (distance) P-C4' energy: -87.506 flat angles C4'-P-C4' energy: -94.769 flat angles P-C4'-P energy: -63.889 tors. eta vs tors. theta energy: -98.921 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: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1143.210592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.210592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.070908 (E_RNA) where: Base-Base interactions energy: -756.188 where: short stacking energy: -316.234 Base-Backbone interact. energy: -2.738 local terms energy: -385.144882 where: bonds (distance) C4'-P energy: -72.657 bonds (distance) P-C4' energy: -76.472 flat angles C4'-P-C4' energy: -87.970 flat angles P-C4'-P energy: -54.496 tors. eta vs tors. theta energy: -93.549 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1057.199786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.199786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.874803 (E_RNA) where: Base-Base interactions energy: -703.772 where: short stacking energy: -293.084 Base-Backbone interact. energy: 0.999 local terms energy: -357.101933 where: bonds (distance) C4'-P energy: -85.184 bonds (distance) P-C4' energy: -70.874 flat angles C4'-P-C4' energy: -81.656 flat angles P-C4'-P energy: -44.233 tors. eta vs tors. theta energy: -75.156 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1046.407148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.407148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.995843 (E_RNA) where: Base-Base interactions energy: -678.573 where: short stacking energy: -295.740 Base-Backbone interact. energy: 0.949 local terms energy: -371.372326 where: bonds (distance) C4'-P energy: -71.332 bonds (distance) P-C4' energy: -79.756 flat angles C4'-P-C4' energy: -79.042 flat angles P-C4'-P energy: -51.889 tors. eta vs tors. theta energy: -89.354 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -981.807733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.807733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.499610 (E_RNA) where: Base-Base interactions energy: -624.355 where: short stacking energy: -290.602 Base-Backbone interact. energy: -0.429 local terms energy: -360.716276 where: bonds (distance) C4'-P energy: -81.840 bonds (distance) P-C4' energy: -74.290 flat angles C4'-P-C4' energy: -66.163 flat angles P-C4'-P energy: -62.928 tors. eta vs tors. theta energy: -75.494 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: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -895.513394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.513394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.037849 (E_RNA) where: Base-Base interactions energy: -592.341 where: short stacking energy: -262.875 Base-Backbone interact. energy: 1.546 local terms energy: -306.243156 where: bonds (distance) C4'-P energy: -75.977 bonds (distance) P-C4' energy: -61.969 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -64.717 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: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -887.148406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.148406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.524710 (E_RNA) where: Base-Base interactions energy: -575.439 where: short stacking energy: -255.933 Base-Backbone interact. energy: -0.404 local terms energy: -313.681136 where: bonds (distance) C4'-P energy: -71.685 bonds (distance) P-C4' energy: -79.614 flat angles C4'-P-C4' energy: -64.579 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -57.554 Dist. restrs. and SS energy: 2.376 (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: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1527.852131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.852131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.716169 (E_RNA) where: Base-Base interactions energy: -1064.985 where: short stacking energy: -428.190 Base-Backbone interact. energy: -2.491 local terms energy: -464.239530 where: bonds (distance) C4'-P energy: -81.660 bonds (distance) P-C4' energy: -96.013 flat angles C4'-P-C4' energy: -89.991 flat angles P-C4'-P energy: -53.743 tors. eta vs tors. theta energy: -142.831 Dist. restrs. and SS energy: 3.864 (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: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1486.861183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.861183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.602806 (E_RNA) where: Base-Base interactions energy: -1027.942 where: short stacking energy: -439.612 Base-Backbone interact. energy: -1.301 local terms energy: -466.360268 where: bonds (distance) C4'-P energy: -82.870 bonds (distance) P-C4' energy: -89.547 flat angles C4'-P-C4' energy: -90.195 flat angles P-C4'-P energy: -74.326 tors. eta vs tors. theta energy: -129.423 Dist. restrs. and SS energy: 8.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1337.420200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.420200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.533093 (E_RNA) where: Base-Base interactions energy: -897.240 where: short stacking energy: -386.105 Base-Backbone interact. energy: -2.176 local terms energy: -440.117192 where: bonds (distance) C4'-P energy: -86.299 bonds (distance) P-C4' energy: -86.219 flat angles C4'-P-C4' energy: -92.612 flat angles P-C4'-P energy: -57.588 tors. eta vs tors. theta energy: -117.399 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: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1264.778401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.778401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.644553 (E_RNA) where: Base-Base interactions energy: -842.174 where: short stacking energy: -385.156 Base-Backbone interact. energy: -1.796 local terms energy: -421.674924 where: bonds (distance) C4'-P energy: -69.848 bonds (distance) P-C4' energy: -79.304 flat angles C4'-P-C4' energy: -95.531 flat angles P-C4'-P energy: -57.763 tors. eta vs tors. theta energy: -119.228 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: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1103.875205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.875205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.380897 (E_RNA) where: Base-Base interactions energy: -711.610 where: short stacking energy: -322.913 Base-Backbone interact. energy: 0.408 local terms energy: -394.179276 where: bonds (distance) C4'-P energy: -79.641 bonds (distance) P-C4' energy: -78.925 flat angles C4'-P-C4' energy: -85.763 flat angles P-C4'-P energy: -61.037 tors. eta vs tors. theta energy: -88.813 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1049.758075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.758075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.246098 (E_RNA) where: Base-Base interactions energy: -675.413 where: short stacking energy: -329.531 Base-Backbone interact. energy: -1.641 local terms energy: -376.192548 where: bonds (distance) C4'-P energy: -77.499 bonds (distance) P-C4' energy: -78.190 flat angles C4'-P-C4' energy: -78.483 flat angles P-C4'-P energy: -50.400 tors. eta vs tors. theta energy: -91.620 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1000.053693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.053693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.812186 (E_RNA) where: Base-Base interactions energy: -648.994 where: short stacking energy: -286.703 Base-Backbone interact. energy: 1.934 local terms energy: -355.751626 where: bonds (distance) C4'-P energy: -71.063 bonds (distance) P-C4' energy: -86.052 flat angles C4'-P-C4' energy: -68.405 flat angles P-C4'-P energy: -58.236 tors. eta vs tors. theta energy: -71.994 Dist. restrs. and SS energy: 2.758 (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: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -983.091882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.091882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.497830 (E_RNA) where: Base-Base interactions energy: -640.222 where: short stacking energy: -298.478 Base-Backbone interact. energy: 4.019 local terms energy: -349.294440 where: bonds (distance) C4'-P energy: -80.488 bonds (distance) P-C4' energy: -77.310 flat angles C4'-P-C4' energy: -76.112 flat angles P-C4'-P energy: -48.152 tors. eta vs tors. theta energy: -67.233 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -923.045451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.045451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.851817 (E_RNA) where: Base-Base interactions energy: -611.255 where: short stacking energy: -258.977 Base-Backbone interact. energy: -2.382 local terms energy: -312.214562 where: bonds (distance) C4'-P energy: -60.239 bonds (distance) P-C4' energy: -69.828 flat angles C4'-P-C4' energy: -72.968 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -74.807 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -911.476827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.476827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.178137 (E_RNA) where: Base-Base interactions energy: -561.956 where: short stacking energy: -258.783 Base-Backbone interact. energy: 0.167 local terms energy: -354.388562 where: bonds (distance) C4'-P energy: -72.928 bonds (distance) P-C4' energy: -82.239 flat angles C4'-P-C4' energy: -77.390 flat angles P-C4'-P energy: -54.217 tors. eta vs tors. theta energy: -67.615 Dist. restrs. and SS energy: 4.701 (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: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1547.411799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.411799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.009230 (E_RNA) where: Base-Base interactions energy: -1081.937 where: short stacking energy: -436.390 Base-Backbone interact. energy: -0.007 local terms energy: -470.065563 where: bonds (distance) C4'-P energy: -87.243 bonds (distance) P-C4' energy: -91.244 flat angles C4'-P-C4' energy: -97.323 flat angles P-C4'-P energy: -62.115 tors. eta vs tors. theta energy: -132.141 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1470.737572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.737572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.849205 (E_RNA) where: Base-Base interactions energy: -1040.983 where: short stacking energy: -425.849 Base-Backbone interact. energy: -1.370 local terms energy: -434.496252 where: bonds (distance) C4'-P energy: -82.713 bonds (distance) P-C4' energy: -74.883 flat angles C4'-P-C4' energy: -92.069 flat angles P-C4'-P energy: -56.611 tors. eta vs tors. theta energy: -128.220 Dist. restrs. and SS energy: 6.112 (S_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: 152 Temperature: 1.000000 Total energy: -1322.593563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.593563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.943091 (E_RNA) where: Base-Base interactions energy: -902.763 where: short stacking energy: -372.920 Base-Backbone interact. energy: -1.360 local terms energy: -420.819627 where: bonds (distance) C4'-P energy: -76.852 bonds (distance) P-C4' energy: -83.645 flat angles C4'-P-C4' energy: -99.030 flat angles P-C4'-P energy: -55.167 tors. eta vs tors. theta energy: -106.125 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1218.682063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.682063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.485309 (E_RNA) where: Base-Base interactions energy: -796.232 where: short stacking energy: -342.959 Base-Backbone interact. energy: 1.573 local terms energy: -425.826510 where: bonds (distance) C4'-P energy: -86.456 bonds (distance) P-C4' energy: -87.390 flat angles C4'-P-C4' energy: -96.131 flat angles P-C4'-P energy: -53.279 tors. eta vs tors. theta energy: -102.571 Dist. restrs. and SS energy: 1.803 (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: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1086.088217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.088217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.624022 (E_RNA) where: Base-Base interactions energy: -728.148 where: short stacking energy: -344.424 Base-Backbone interact. energy: 4.004 local terms energy: -362.479621 where: bonds (distance) C4'-P energy: -66.926 bonds (distance) P-C4' energy: -80.678 flat angles C4'-P-C4' energy: -84.628 flat angles P-C4'-P energy: -48.813 tors. eta vs tors. theta energy: -81.434 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: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1018.789756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.789756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.312470 (E_RNA) where: Base-Base interactions energy: -656.768 where: short stacking energy: -289.376 Base-Backbone interact. energy: 1.320 local terms energy: -364.864724 where: bonds (distance) C4'-P energy: -70.001 bonds (distance) P-C4' energy: -82.090 flat angles C4'-P-C4' energy: -78.898 flat angles P-C4'-P energy: -62.617 tors. eta vs tors. theta energy: -71.260 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1016.999217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.999217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.154095 (E_RNA) where: Base-Base interactions energy: -654.656 where: short stacking energy: -280.925 Base-Backbone interact. energy: -1.233 local terms energy: -363.265916 where: bonds (distance) C4'-P energy: -74.110 bonds (distance) P-C4' energy: -84.067 flat angles C4'-P-C4' energy: -80.688 flat angles P-C4'-P energy: -46.574 tors. eta vs tors. theta energy: -77.827 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -977.538507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.538507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.261251 (E_RNA) where: Base-Base interactions energy: -638.015 where: short stacking energy: -260.259 Base-Backbone interact. energy: 0.142 local terms energy: -340.388120 where: bonds (distance) C4'-P energy: -65.530 bonds (distance) P-C4' energy: -67.554 flat angles C4'-P-C4' energy: -75.606 flat angles P-C4'-P energy: -53.533 tors. eta vs tors. theta energy: -78.166 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -926.143405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.143405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.044334 (E_RNA) where: Base-Base interactions energy: -586.049 where: short stacking energy: -256.637 Base-Backbone interact. energy: -1.206 local terms energy: -341.788366 where: bonds (distance) C4'-P energy: -67.936 bonds (distance) P-C4' energy: -88.795 flat angles C4'-P-C4' energy: -80.206 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -62.206 Dist. restrs. and SS energy: 2.901 (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: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -925.436070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.436070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.323091 (E_RNA) where: Base-Base interactions energy: -596.759 where: short stacking energy: -268.482 Base-Backbone interact. energy: 0.219 local terms energy: -332.782725 where: bonds (distance) C4'-P energy: -61.434 bonds (distance) P-C4' energy: -71.453 flat angles C4'-P-C4' energy: -82.624 flat angles P-C4'-P energy: -46.408 tors. eta vs tors. theta energy: -70.863 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: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1539.134161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.134161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.744453 (E_RNA) where: Base-Base interactions energy: -1070.565 where: short stacking energy: -427.669 Base-Backbone interact. energy: -2.493 local terms energy: -470.686935 where: bonds (distance) C4'-P energy: -83.166 bonds (distance) P-C4' energy: -85.874 flat angles C4'-P-C4' energy: -102.727 flat angles P-C4'-P energy: -62.610 tors. eta vs tors. theta energy: -136.310 Dist. restrs. and SS energy: 4.610 (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: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1457.343733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.343733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.951047 (E_RNA) where: Base-Base interactions energy: -1014.666 where: short stacking energy: -423.059 Base-Backbone interact. energy: 2.194 local terms energy: -453.478994 where: bonds (distance) C4'-P energy: -79.650 bonds (distance) P-C4' energy: -75.407 flat angles C4'-P-C4' energy: -97.984 flat angles P-C4'-P energy: -68.927 tors. eta vs tors. theta energy: -131.512 Dist. restrs. and SS energy: 8.607 (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: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1350.947191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.947191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.651714 (E_RNA) where: Base-Base interactions energy: -923.681 where: short stacking energy: -394.624 Base-Backbone interact. energy: -0.803 local terms energy: -427.166898 where: bonds (distance) C4'-P energy: -80.801 bonds (distance) P-C4' energy: -77.097 flat angles C4'-P-C4' energy: -84.280 flat angles P-C4'-P energy: -61.774 tors. eta vs tors. theta energy: -123.215 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: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1279.154055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.154055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.753931 (E_RNA) where: Base-Base interactions energy: -857.487 where: short stacking energy: -366.082 Base-Backbone interact. energy: -1.013 local terms energy: -421.254188 where: bonds (distance) C4'-P energy: -84.101 bonds (distance) P-C4' energy: -83.839 flat angles C4'-P-C4' energy: -88.182 flat angles P-C4'-P energy: -58.679 tors. eta vs tors. theta energy: -106.453 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: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1140.888080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.888080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.781577 (E_RNA) where: Base-Base interactions energy: -749.484 where: short stacking energy: -328.749 Base-Backbone interact. energy: -1.566 local terms energy: -390.731826 where: bonds (distance) C4'-P energy: -66.900 bonds (distance) P-C4' energy: -79.259 flat angles C4'-P-C4' energy: -91.509 flat angles P-C4'-P energy: -60.722 tors. eta vs tors. theta energy: -92.342 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: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1018.821967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.821967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.073709 (E_RNA) where: Base-Base interactions energy: -655.359 where: short stacking energy: -292.480 Base-Backbone interact. energy: -2.799 local terms energy: -363.914812 where: bonds (distance) C4'-P energy: -69.017 bonds (distance) P-C4' energy: -81.513 flat angles C4'-P-C4' energy: -83.693 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -77.929 Dist. restrs. and SS energy: 3.252 (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: 153 Temperature: 1.200000 Total energy: -995.451211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.451211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.729822 (E_RNA) where: Base-Base interactions energy: -649.460 where: short stacking energy: -289.711 Base-Backbone interact. energy: 0.797 local terms energy: -348.067355 where: bonds (distance) C4'-P energy: -65.571 bonds (distance) P-C4' energy: -68.524 flat angles C4'-P-C4' energy: -87.162 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -83.490 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -972.694838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.694838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.167149 (E_RNA) where: Base-Base interactions energy: -621.600 where: short stacking energy: -306.675 Base-Backbone interact. energy: -2.069 local terms energy: -351.498542 where: bonds (distance) C4'-P energy: -59.027 bonds (distance) P-C4' energy: -78.088 flat angles C4'-P-C4' energy: -76.299 flat angles P-C4'-P energy: -50.141 tors. eta vs tors. theta energy: -87.943 Dist. restrs. and SS energy: 2.472 (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: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -909.088921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.088921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.035520 (E_RNA) where: Base-Base interactions energy: -593.841 where: short stacking energy: -269.830 Base-Backbone interact. energy: 2.642 local terms energy: -319.836501 where: bonds (distance) C4'-P energy: -71.819 bonds (distance) P-C4' energy: -73.163 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -892.296925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.296925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.666954 (E_RNA) where: Base-Base interactions energy: -567.273 where: short stacking energy: -263.747 Base-Backbone interact. energy: -0.238 local terms energy: -328.156065 where: bonds (distance) C4'-P energy: -67.951 bonds (distance) P-C4' energy: -69.959 flat angles C4'-P-C4' energy: -72.071 flat angles P-C4'-P energy: -58.523 tors. eta vs tors. theta energy: -59.652 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1530.706949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.706949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.571242 (E_RNA) where: Base-Base interactions energy: -1083.629 where: short stacking energy: -456.275 Base-Backbone interact. energy: 1.782 local terms energy: -454.724306 where: bonds (distance) C4'-P energy: -71.909 bonds (distance) P-C4' energy: -87.347 flat angles C4'-P-C4' energy: -89.324 flat angles P-C4'-P energy: -69.943 tors. eta vs tors. theta energy: -136.201 Dist. restrs. and SS energy: 5.864 (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: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1490.119865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.119865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.577165 (E_RNA) where: Base-Base interactions energy: -1045.215 where: short stacking energy: -426.090 Base-Backbone interact. energy: -1.829 local terms energy: -453.532898 where: bonds (distance) C4'-P energy: -83.525 bonds (distance) P-C4' energy: -79.826 flat angles C4'-P-C4' energy: -95.316 flat angles P-C4'-P energy: -58.496 tors. eta vs tors. theta energy: -136.369 Dist. restrs. and SS energy: 10.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1363.110132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.110132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.370308 (E_RNA) where: Base-Base interactions energy: -925.589 where: short stacking energy: -404.954 Base-Backbone interact. energy: 1.268 local terms energy: -440.049824 where: bonds (distance) C4'-P energy: -87.600 bonds (distance) P-C4' energy: -82.193 flat angles C4'-P-C4' energy: -95.035 flat angles P-C4'-P energy: -59.800 tors. eta vs tors. theta energy: -115.422 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1276.348833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.348833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.925922 (E_RNA) where: Base-Base interactions energy: -833.769 where: short stacking energy: -370.613 Base-Backbone interact. energy: 0.632 local terms energy: -444.788207 where: bonds (distance) C4'-P energy: -73.858 bonds (distance) P-C4' energy: -86.212 flat angles C4'-P-C4' energy: -100.108 flat angles P-C4'-P energy: -68.276 tors. eta vs tors. theta energy: -116.334 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: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1090.800113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.800113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.521636 (E_RNA) where: Base-Base interactions energy: -687.315 where: short stacking energy: -320.823 Base-Backbone interact. energy: -0.605 local terms energy: -403.601764 where: bonds (distance) C4'-P energy: -84.194 bonds (distance) P-C4' energy: -84.151 flat angles C4'-P-C4' energy: -99.287 flat angles P-C4'-P energy: -49.195 tors. eta vs tors. theta energy: -86.774 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: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1103.892405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.892405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.441288 (E_RNA) where: Base-Base interactions energy: -736.383 where: short stacking energy: -335.268 Base-Backbone interact. energy: 0.363 local terms energy: -369.421814 where: bonds (distance) C4'-P energy: -63.759 bonds (distance) P-C4' energy: -69.267 flat angles C4'-P-C4' energy: -85.948 flat angles P-C4'-P energy: -54.968 tors. eta vs tors. theta energy: -95.479 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1012.199503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.199503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.618386 (E_RNA) where: Base-Base interactions energy: -666.754 where: short stacking energy: -286.828 Base-Backbone interact. energy: 1.615 local terms energy: -349.479224 where: bonds (distance) C4'-P energy: -72.865 bonds (distance) P-C4' energy: -75.460 flat angles C4'-P-C4' energy: -81.047 flat angles P-C4'-P energy: -47.248 tors. eta vs tors. theta energy: -72.859 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -966.693705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.693705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.276364 (E_RNA) where: Base-Base interactions energy: -612.341 where: short stacking energy: -271.022 Base-Backbone interact. energy: 2.255 local terms energy: -358.190779 where: bonds (distance) C4'-P energy: -72.241 bonds (distance) P-C4' energy: -83.585 flat angles C4'-P-C4' energy: -80.582 flat angles P-C4'-P energy: -56.323 tors. eta vs tors. theta energy: -65.459 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: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -895.868003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.868003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.669462 (E_RNA) where: Base-Base interactions energy: -575.093 where: short stacking energy: -255.955 Base-Backbone interact. energy: -0.898 local terms energy: -323.678427 where: bonds (distance) C4'-P energy: -68.061 bonds (distance) P-C4' energy: -66.132 flat angles C4'-P-C4' energy: -68.780 flat angles P-C4'-P energy: -57.078 tors. eta vs tors. theta energy: -63.627 Dist. restrs. and SS energy: 3.801 (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: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -859.521711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.521711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.503559 (E_RNA) where: Base-Base interactions energy: -565.115 where: short stacking energy: -239.271 Base-Backbone interact. energy: -0.314 local terms energy: -297.074232 where: bonds (distance) C4'-P energy: -70.971 bonds (distance) P-C4' energy: -65.511 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -42.737 tors. eta vs tors. theta energy: -61.740 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: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1535.398883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.398883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.568584 (E_RNA) where: Base-Base interactions energy: -1051.557 where: short stacking energy: -434.919 Base-Backbone interact. energy: -3.205 local terms energy: -484.807255 where: bonds (distance) C4'-P energy: -83.423 bonds (distance) P-C4' energy: -92.500 flat angles C4'-P-C4' energy: -102.049 flat angles P-C4'-P energy: -67.963 tors. eta vs tors. theta energy: -138.872 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1497.222491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.222491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.323853 (E_RNA) where: Base-Base interactions energy: -1047.795 where: short stacking energy: -452.707 Base-Backbone interact. energy: 1.800 local terms energy: -461.329424 where: bonds (distance) C4'-P energy: -78.359 bonds (distance) P-C4' energy: -82.459 flat angles C4'-P-C4' energy: -102.412 flat angles P-C4'-P energy: -64.778 tors. eta vs tors. theta energy: -133.322 Dist. restrs. and SS energy: 10.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1374.234669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.234669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.942249 (E_RNA) where: Base-Base interactions energy: -943.482 where: short stacking energy: -391.916 Base-Backbone interact. energy: -0.861 local terms energy: -431.599198 where: bonds (distance) C4'-P energy: -84.610 bonds (distance) P-C4' energy: -78.636 flat angles C4'-P-C4' energy: -93.496 flat angles P-C4'-P energy: -61.314 tors. eta vs tors. theta energy: -113.544 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1254.594431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.594431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.589954 (E_RNA) where: Base-Base interactions energy: -825.982 where: short stacking energy: -375.229 Base-Backbone interact. energy: 1.081 local terms energy: -430.688715 where: bonds (distance) C4'-P energy: -77.513 bonds (distance) P-C4' energy: -83.710 flat angles C4'-P-C4' energy: -94.716 flat angles P-C4'-P energy: -63.744 tors. eta vs tors. theta energy: -111.006 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1102.255197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.255197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.343246 (E_RNA) where: Base-Base interactions energy: -717.213 where: short stacking energy: -325.274 Base-Backbone interact. energy: 1.942 local terms energy: -388.072051 where: bonds (distance) C4'-P energy: -76.112 bonds (distance) P-C4' energy: -85.045 flat angles C4'-P-C4' energy: -81.775 flat angles P-C4'-P energy: -51.222 tors. eta vs tors. theta energy: -93.917 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: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1061.638183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.638183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.740359 (E_RNA) where: Base-Base interactions energy: -697.821 where: short stacking energy: -310.127 Base-Backbone interact. energy: 1.061 local terms energy: -366.979826 where: bonds (distance) C4'-P energy: -65.307 bonds (distance) P-C4' energy: -73.834 flat angles C4'-P-C4' energy: -90.128 flat angles P-C4'-P energy: -48.770 tors. eta vs tors. theta energy: -88.940 Dist. restrs. and SS energy: 2.102 (S_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: 155 Temperature: 1.200000 Total energy: -1062.217221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.217221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.813066 (E_RNA) where: Base-Base interactions energy: -675.817 where: short stacking energy: -288.469 Base-Backbone interact. energy: -0.847 local terms energy: -386.148503 where: bonds (distance) C4'-P energy: -84.252 bonds (distance) P-C4' energy: -82.682 flat angles C4'-P-C4' energy: -83.504 flat angles P-C4'-P energy: -45.540 tors. eta vs tors. theta energy: -90.172 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: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -990.314226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.314226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.109477 (E_RNA) where: Base-Base interactions energy: -655.225 where: short stacking energy: -278.498 Base-Backbone interact. energy: -3.090 local terms energy: -334.794521 where: bonds (distance) C4'-P energy: -64.786 bonds (distance) P-C4' energy: -71.034 flat angles C4'-P-C4' energy: -76.914 flat angles P-C4'-P energy: -57.344 tors. eta vs tors. theta energy: -64.717 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -934.578676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.578676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.893803 (E_RNA) where: Base-Base interactions energy: -605.765 where: short stacking energy: -274.282 Base-Backbone interact. energy: -1.496 local terms energy: -329.632934 where: bonds (distance) C4'-P energy: -68.451 bonds (distance) P-C4' energy: -78.011 flat angles C4'-P-C4' energy: -75.064 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -69.577 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -885.259477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.259477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.102671 (E_RNA) where: Base-Base interactions energy: -588.023 where: short stacking energy: -256.495 Base-Backbone interact. energy: -1.525 local terms energy: -298.554839 where: bonds (distance) C4'-P energy: -59.902 bonds (distance) P-C4' energy: -60.210 flat angles C4'-P-C4' energy: -72.516 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -61.579 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1558.852168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.852168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.794958 (E_RNA) where: Base-Base interactions energy: -1073.118 where: short stacking energy: -435.685 Base-Backbone interact. energy: -3.590 local terms energy: -487.086409 where: bonds (distance) C4'-P energy: -87.409 bonds (distance) P-C4' energy: -87.328 flat angles C4'-P-C4' energy: -102.693 flat angles P-C4'-P energy: -66.248 tors. eta vs tors. theta energy: -143.409 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1468.164089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.164089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.908250 (E_RNA) where: Base-Base interactions energy: -1025.424 where: short stacking energy: -420.801 Base-Backbone interact. energy: -2.326 local terms energy: -451.158545 where: bonds (distance) C4'-P energy: -82.084 bonds (distance) P-C4' energy: -73.136 flat angles C4'-P-C4' energy: -93.481 flat angles P-C4'-P energy: -70.448 tors. eta vs tors. theta energy: -132.009 Dist. restrs. and SS energy: 10.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1331.704703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.704703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.601180 (E_RNA) where: Base-Base interactions energy: -884.941 where: short stacking energy: -392.630 Base-Backbone interact. energy: 0.003 local terms energy: -447.662401 where: bonds (distance) C4'-P energy: -80.718 bonds (distance) P-C4' energy: -83.486 flat angles C4'-P-C4' energy: -90.993 flat angles P-C4'-P energy: -68.792 tors. eta vs tors. theta energy: -123.674 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1259.071283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.071283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.615495 (E_RNA) where: Base-Base interactions energy: -874.841 where: short stacking energy: -386.740 Base-Backbone interact. energy: -0.209 local terms energy: -384.566116 where: bonds (distance) C4'-P energy: -66.455 bonds (distance) P-C4' energy: -79.423 flat angles C4'-P-C4' energy: -80.793 flat angles P-C4'-P energy: -56.149 tors. eta vs tors. theta energy: -101.746 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: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1145.324642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.324642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.309092 (E_RNA) where: Base-Base interactions energy: -768.311 where: short stacking energy: -356.324 Base-Backbone interact. energy: -3.033 local terms energy: -376.964663 where: bonds (distance) C4'-P energy: -68.967 bonds (distance) P-C4' energy: -85.302 flat angles C4'-P-C4' energy: -78.741 flat angles P-C4'-P energy: -50.987 tors. eta vs tors. theta energy: -92.968 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1056.587863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.587863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.634630 (E_RNA) where: Base-Base interactions energy: -701.124 where: short stacking energy: -311.983 Base-Backbone interact. energy: -0.573 local terms energy: -355.938254 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -67.919 flat angles C4'-P-C4' energy: -86.928 flat angles P-C4'-P energy: -64.392 tors. eta vs tors. theta energy: -81.147 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: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1004.299150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.299150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.450128 (E_RNA) where: Base-Base interactions energy: -659.351 where: short stacking energy: -302.004 Base-Backbone interact. energy: -0.703 local terms energy: -345.396479 where: bonds (distance) C4'-P energy: -91.922 bonds (distance) P-C4' energy: -68.700 flat angles C4'-P-C4' energy: -70.086 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -78.107 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1003.863504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.863504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.176724 (E_RNA) where: Base-Base interactions energy: -660.164 where: short stacking energy: -288.497 Base-Backbone interact. energy: 0.183 local terms energy: -344.195153 where: bonds (distance) C4'-P energy: -76.430 bonds (distance) P-C4' energy: -79.031 flat angles C4'-P-C4' energy: -64.566 flat angles P-C4'-P energy: -45.450 tors. eta vs tors. theta energy: -78.719 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: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -916.938051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.938051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.576772 (E_RNA) where: Base-Base interactions energy: -581.678 where: short stacking energy: -267.586 Base-Backbone interact. energy: -1.280 local terms energy: -335.618904 where: bonds (distance) C4'-P energy: -78.078 bonds (distance) P-C4' energy: -69.882 flat angles C4'-P-C4' energy: -69.634 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -78.209 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -899.485109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.485109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.453668 (E_RNA) where: Base-Base interactions energy: -588.264 where: short stacking energy: -241.443 Base-Backbone interact. energy: -0.524 local terms energy: -313.665855 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -83.607 flat angles C4'-P-C4' energy: -64.966 flat angles P-C4'-P energy: -50.249 tors. eta vs tors. theta energy: -56.349 Dist. restrs. and SS energy: 2.969 (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: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1531.916969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.916969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.810609 (E_RNA) where: Base-Base interactions energy: -1068.232 where: short stacking energy: -407.997 Base-Backbone interact. energy: -1.703 local terms energy: -466.875348 where: bonds (distance) C4'-P energy: -93.719 bonds (distance) P-C4' energy: -85.138 flat angles C4'-P-C4' energy: -91.551 flat angles P-C4'-P energy: -69.101 tors. eta vs tors. theta energy: -127.366 Dist. restrs. and SS energy: 4.894 (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: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1480.414346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.414346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.891531 (E_RNA) where: Base-Base interactions energy: -1011.069 where: short stacking energy: -436.717 Base-Backbone interact. energy: -1.142 local terms energy: -478.680485 where: bonds (distance) C4'-P energy: -86.416 bonds (distance) P-C4' energy: -76.098 flat angles C4'-P-C4' energy: -106.581 flat angles P-C4'-P energy: -69.154 tors. eta vs tors. theta energy: -140.431 Dist. restrs. and SS energy: 10.477 (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: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1318.667307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.667307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.378964 (E_RNA) where: Base-Base interactions energy: -898.488 where: short stacking energy: -392.657 Base-Backbone interact. energy: -1.145 local terms energy: -419.745956 where: bonds (distance) C4'-P energy: -78.423 bonds (distance) P-C4' energy: -81.282 flat angles C4'-P-C4' energy: -92.578 flat angles P-C4'-P energy: -56.676 tors. eta vs tors. theta energy: -110.787 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: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1252.382576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.382576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.970839 (E_RNA) where: Base-Base interactions energy: -854.381 where: short stacking energy: -382.918 Base-Backbone interact. energy: -2.529 local terms energy: -396.060809 where: bonds (distance) C4'-P energy: -81.240 bonds (distance) P-C4' energy: -75.605 flat angles C4'-P-C4' energy: -80.171 flat angles P-C4'-P energy: -51.442 tors. eta vs tors. theta energy: -107.603 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1127.702226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.702226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.512770 (E_RNA) where: Base-Base interactions energy: -753.454 where: short stacking energy: -318.443 Base-Backbone interact. energy: 3.017 local terms energy: -378.075592 where: bonds (distance) C4'-P energy: -84.556 bonds (distance) P-C4' energy: -74.158 flat angles C4'-P-C4' energy: -75.136 flat angles P-C4'-P energy: -49.950 tors. eta vs tors. theta energy: -94.276 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1092.697297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.697297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.882828 (E_RNA) where: Base-Base interactions energy: -731.312 where: short stacking energy: -326.087 Base-Backbone interact. energy: -1.614 local terms energy: -360.956092 where: bonds (distance) C4'-P energy: -61.946 bonds (distance) P-C4' energy: -84.155 flat angles C4'-P-C4' energy: -88.424 flat angles P-C4'-P energy: -49.367 tors. eta vs tors. theta energy: -77.065 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: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -979.392619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.392619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.911033 (E_RNA) where: Base-Base interactions energy: -653.833 where: short stacking energy: -273.160 Base-Backbone interact. energy: -1.326 local terms energy: -324.752180 where: bonds (distance) C4'-P energy: -57.750 bonds (distance) P-C4' energy: -76.341 flat angles C4'-P-C4' energy: -80.025 flat angles P-C4'-P energy: -44.869 tors. eta vs tors. theta energy: -65.766 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: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -998.656126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.656126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.616915 (E_RNA) where: Base-Base interactions energy: -648.807 where: short stacking energy: -276.810 Base-Backbone interact. energy: 0.731 local terms energy: -351.540857 where: bonds (distance) C4'-P energy: -73.592 bonds (distance) P-C4' energy: -63.191 flat angles C4'-P-C4' energy: -82.263 flat angles P-C4'-P energy: -53.690 tors. eta vs tors. theta energy: -78.805 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -941.184347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.184347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.675438 (E_RNA) where: Base-Base interactions energy: -622.162 where: short stacking energy: -257.959 Base-Backbone interact. energy: 1.350 local terms energy: -321.863881 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -64.420 flat angles C4'-P-C4' energy: -85.550 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -76.059 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: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -869.512672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.512672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.625971 (E_RNA) where: Base-Base interactions energy: -570.725 where: short stacking energy: -252.910 Base-Backbone interact. energy: 0.464 local terms energy: -302.365188 where: bonds (distance) C4'-P energy: -77.216 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -60.433 flat angles P-C4'-P energy: -44.636 tors. eta vs tors. theta energy: -63.571 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1524.514886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.514886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.181019 (E_RNA) where: Base-Base interactions energy: -1036.102 where: short stacking energy: -434.459 Base-Backbone interact. energy: -2.139 local terms energy: -489.940426 where: bonds (distance) C4'-P energy: -89.082 bonds (distance) P-C4' energy: -84.355 flat angles C4'-P-C4' energy: -103.643 flat angles P-C4'-P energy: -73.967 tors. eta vs tors. theta energy: -138.893 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1442.935484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.935484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.309501 (E_RNA) where: Base-Base interactions energy: -999.542 where: short stacking energy: -422.772 Base-Backbone interact. energy: 0.387 local terms energy: -449.154560 where: bonds (distance) C4'-P energy: -80.276 bonds (distance) P-C4' energy: -79.670 flat angles C4'-P-C4' energy: -98.206 flat angles P-C4'-P energy: -61.123 tors. eta vs tors. theta energy: -129.879 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1331.833670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.833670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.533775 (E_RNA) where: Base-Base interactions energy: -892.814 where: short stacking energy: -394.506 Base-Backbone interact. energy: 4.066 local terms energy: -443.785131 where: bonds (distance) C4'-P energy: -78.143 bonds (distance) P-C4' energy: -83.524 flat angles C4'-P-C4' energy: -100.871 flat angles P-C4'-P energy: -63.508 tors. eta vs tors. theta energy: -117.740 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1258.049060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.049060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.801417 (E_RNA) where: Base-Base interactions energy: -827.970 where: short stacking energy: -364.248 Base-Backbone interact. energy: -0.876 local terms energy: -429.955772 where: bonds (distance) C4'-P energy: -80.663 bonds (distance) P-C4' energy: -82.722 flat angles C4'-P-C4' energy: -103.115 flat angles P-C4'-P energy: -51.918 tors. eta vs tors. theta energy: -111.538 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1138.770809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.770809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.251980 (E_RNA) where: Base-Base interactions energy: -746.878 where: short stacking energy: -335.366 Base-Backbone interact. energy: 0.254 local terms energy: -394.627508 where: bonds (distance) C4'-P energy: -84.762 bonds (distance) P-C4' energy: -77.625 flat angles C4'-P-C4' energy: -86.582 flat angles P-C4'-P energy: -52.692 tors. eta vs tors. theta energy: -92.966 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1078.925769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.925769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.249845 (E_RNA) where: Base-Base interactions energy: -702.734 where: short stacking energy: -308.659 Base-Backbone interact. energy: -2.670 local terms energy: -373.846745 where: bonds (distance) C4'-P energy: -75.180 bonds (distance) P-C4' energy: -65.271 flat angles C4'-P-C4' energy: -83.402 flat angles P-C4'-P energy: -48.833 tors. eta vs tors. theta energy: -101.161 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: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1018.459669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.459669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.073396 (E_RNA) where: Base-Base interactions energy: -660.981 where: short stacking energy: -294.897 Base-Backbone interact. energy: 0.566 local terms energy: -358.658470 where: bonds (distance) C4'-P energy: -76.363 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -84.630 flat angles P-C4'-P energy: -60.727 tors. eta vs tors. theta energy: -80.280 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: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -961.142863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.142863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.586062 (E_RNA) where: Base-Base interactions energy: -620.890 where: short stacking energy: -264.779 Base-Backbone interact. energy: -0.121 local terms energy: -341.575331 where: bonds (distance) C4'-P energy: -81.369 bonds (distance) P-C4' energy: -72.839 flat angles C4'-P-C4' energy: -76.425 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -69.939 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: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -972.828302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.828302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.789607 (E_RNA) where: Base-Base interactions energy: -652.690 where: short stacking energy: -289.384 Base-Backbone interact. energy: 2.787 local terms energy: -323.886687 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -80.782 flat angles C4'-P-C4' energy: -68.742 flat angles P-C4'-P energy: -43.547 tors. eta vs tors. theta energy: -76.102 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -894.030936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.030936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.215080 (E_RNA) where: Base-Base interactions energy: -565.853 where: short stacking energy: -235.224 Base-Backbone interact. energy: -1.791 local terms energy: -329.570799 where: bonds (distance) C4'-P energy: -73.223 bonds (distance) P-C4' energy: -74.879 flat angles C4'-P-C4' energy: -66.190 flat angles P-C4'-P energy: -45.790 tors. eta vs tors. theta energy: -69.489 Dist. restrs. and SS energy: 3.184 (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: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1500.603823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.603823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.081360 (E_RNA) where: Base-Base interactions energy: -1030.959 where: short stacking energy: -423.867 Base-Backbone interact. energy: -2.673 local terms energy: -472.449107 where: bonds (distance) C4'-P energy: -83.447 bonds (distance) P-C4' energy: -92.817 flat angles C4'-P-C4' energy: -94.468 flat angles P-C4'-P energy: -63.391 tors. eta vs tors. theta energy: -138.326 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1423.002477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.002477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.592345 (E_RNA) where: Base-Base interactions energy: -955.016 where: short stacking energy: -422.087 Base-Backbone interact. energy: -2.322 local terms energy: -472.254426 where: bonds (distance) C4'-P energy: -88.883 bonds (distance) P-C4' energy: -85.245 flat angles C4'-P-C4' energy: -107.013 flat angles P-C4'-P energy: -60.518 tors. eta vs tors. theta energy: -130.596 Dist. restrs. and SS energy: 6.590 (S_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: 159 Temperature: 1.000000 Total energy: -1338.128791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.128791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.209888 (E_RNA) where: Base-Base interactions energy: -912.008 where: short stacking energy: -376.014 Base-Backbone interact. energy: -2.127 local terms energy: -426.074676 where: bonds (distance) C4'-P energy: -77.522 bonds (distance) P-C4' energy: -80.695 flat angles C4'-P-C4' energy: -97.925 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -117.086 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1251.744436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.744436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.054996 (E_RNA) where: Base-Base interactions energy: -826.712 where: short stacking energy: -358.072 Base-Backbone interact. energy: -0.321 local terms energy: -427.021570 where: bonds (distance) C4'-P energy: -79.775 bonds (distance) P-C4' energy: -83.987 flat angles C4'-P-C4' energy: -97.411 flat angles P-C4'-P energy: -55.285 tors. eta vs tors. theta energy: -110.563 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1168.523385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.523385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.244667 (E_RNA) where: Base-Base interactions energy: -778.816 where: short stacking energy: -325.079 Base-Backbone interact. energy: 0.364 local terms energy: -392.792685 where: bonds (distance) C4'-P energy: -83.740 bonds (distance) P-C4' energy: -88.429 flat angles C4'-P-C4' energy: -72.712 flat angles P-C4'-P energy: -56.074 tors. eta vs tors. theta energy: -91.837 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: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1092.440353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.440353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.086664 (E_RNA) where: Base-Base interactions energy: -713.889 where: short stacking energy: -309.794 Base-Backbone interact. energy: 1.008 local terms energy: -380.205390 where: bonds (distance) C4'-P energy: -78.977 bonds (distance) P-C4' energy: -78.796 flat angles C4'-P-C4' energy: -70.922 flat angles P-C4'-P energy: -64.923 tors. eta vs tors. theta energy: -86.587 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1040.511962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.511962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.326014 (E_RNA) where: Base-Base interactions energy: -689.868 where: short stacking energy: -288.966 Base-Backbone interact. energy: -0.123 local terms energy: -351.335824 where: bonds (distance) C4'-P energy: -76.243 bonds (distance) P-C4' energy: -75.976 flat angles C4'-P-C4' energy: -77.556 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -78.911 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: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -972.128438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.128438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.722350 (E_RNA) where: Base-Base interactions energy: -656.485 where: short stacking energy: -294.281 Base-Backbone interact. energy: 1.557 local terms energy: -318.794030 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -77.478 flat angles C4'-P-C4' energy: -75.328 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -72.886 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -911.141410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.141410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.272901 (E_RNA) where: Base-Base interactions energy: -591.692 where: short stacking energy: -261.978 Base-Backbone interact. energy: 0.001 local terms energy: -321.581892 where: bonds (distance) C4'-P energy: -70.792 bonds (distance) P-C4' energy: -67.687 flat angles C4'-P-C4' energy: -70.742 flat angles P-C4'-P energy: -51.340 tors. eta vs tors. theta energy: -61.021 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -915.207724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.207724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.461248 (E_RNA) where: Base-Base interactions energy: -599.765 where: short stacking energy: -264.052 Base-Backbone interact. energy: -0.702 local terms energy: -321.994277 where: bonds (distance) C4'-P energy: -58.389 bonds (distance) P-C4' energy: -74.698 flat angles C4'-P-C4' energy: -68.690 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -77.560 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1497.886995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.886995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.916933 (E_RNA) where: Base-Base interactions energy: -1018.811 where: short stacking energy: -432.286 Base-Backbone interact. energy: -0.596 local terms energy: -482.509610 where: bonds (distance) C4'-P energy: -91.090 bonds (distance) P-C4' energy: -91.485 flat angles C4'-P-C4' energy: -95.561 flat angles P-C4'-P energy: -70.761 tors. eta vs tors. theta energy: -133.613 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1426.343153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.343153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.260079 (E_RNA) where: Base-Base interactions energy: -978.144 where: short stacking energy: -403.831 Base-Backbone interact. energy: 3.234 local terms energy: -457.349904 where: bonds (distance) C4'-P energy: -87.212 bonds (distance) P-C4' energy: -82.741 flat angles C4'-P-C4' energy: -89.844 flat angles P-C4'-P energy: -67.533 tors. eta vs tors. theta energy: -130.021 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1341.329910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.329910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.180490 (E_RNA) where: Base-Base interactions energy: -891.039 where: short stacking energy: -386.210 Base-Backbone interact. energy: 3.301 local terms energy: -454.441926 where: bonds (distance) C4'-P energy: -88.605 bonds (distance) P-C4' energy: -80.003 flat angles C4'-P-C4' energy: -98.356 flat angles P-C4'-P energy: -61.960 tors. eta vs tors. theta energy: -125.518 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: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1235.879586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.879586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.330856 (E_RNA) where: Base-Base interactions energy: -807.183 where: short stacking energy: -359.258 Base-Backbone interact. energy: -1.170 local terms energy: -428.977902 where: bonds (distance) C4'-P energy: -74.825 bonds (distance) P-C4' energy: -85.735 flat angles C4'-P-C4' energy: -91.970 flat angles P-C4'-P energy: -61.989 tors. eta vs tors. theta energy: -114.461 Dist. restrs. and SS energy: 1.451 (S_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: -1178.766706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.766706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.880599 (E_RNA) where: Base-Base interactions energy: -773.101 where: short stacking energy: -333.667 Base-Backbone interact. energy: -2.057 local terms energy: -405.722881 where: bonds (distance) C4'-P energy: -86.632 bonds (distance) P-C4' energy: -78.831 flat angles C4'-P-C4' energy: -93.833 flat angles P-C4'-P energy: -49.140 tors. eta vs tors. theta energy: -97.287 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1040.999809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.999809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.627265 (E_RNA) where: Base-Base interactions energy: -677.332 where: short stacking energy: -279.783 Base-Backbone interact. energy: -0.089 local terms energy: -366.205850 where: bonds (distance) C4'-P energy: -81.104 bonds (distance) P-C4' energy: -73.409 flat angles C4'-P-C4' energy: -74.863 flat angles P-C4'-P energy: -61.347 tors. eta vs tors. theta energy: -75.483 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1064.741584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.741584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.102649 (E_RNA) where: Base-Base interactions energy: -690.382 where: short stacking energy: -295.193 Base-Backbone interact. energy: -0.440 local terms energy: -374.280363 where: bonds (distance) C4'-P energy: -84.345 bonds (distance) P-C4' energy: -80.987 flat angles C4'-P-C4' energy: -78.003 flat angles P-C4'-P energy: -47.738 tors. eta vs tors. theta energy: -83.208 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: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -958.076303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.076303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.775106 (E_RNA) where: Base-Base interactions energy: -617.037 where: short stacking energy: -279.059 Base-Backbone interact. energy: -0.454 local terms energy: -341.283589 where: bonds (distance) C4'-P energy: -83.657 bonds (distance) P-C4' energy: -78.462 flat angles C4'-P-C4' energy: -69.669 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -67.558 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -943.328104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.328104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.731226 (E_RNA) where: Base-Base interactions energy: -619.899 where: short stacking energy: -283.373 Base-Backbone interact. energy: -2.189 local terms energy: -324.643578 where: bonds (distance) C4'-P energy: -59.539 bonds (distance) P-C4' energy: -64.339 flat angles C4'-P-C4' energy: -70.493 flat angles P-C4'-P energy: -51.608 tors. eta vs tors. theta energy: -78.664 Dist. restrs. and SS energy: 3.403 (S_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: 160 Temperature: 1.350000 Total energy: -885.528841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.528841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.675264 (E_RNA) where: Base-Base interactions energy: -575.387 where: short stacking energy: -248.371 Base-Backbone interact. energy: 1.495 local terms energy: -313.783440 where: bonds (distance) C4'-P energy: -75.282 bonds (distance) P-C4' energy: -65.622 flat angles C4'-P-C4' energy: -77.673 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -66.036 Dist. restrs. and SS energy: 2.146 (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: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1545.687475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.687475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.387403 (E_RNA) where: Base-Base interactions energy: -1080.583 where: short stacking energy: -446.229 Base-Backbone interact. energy: -2.817 local terms energy: -466.987395 where: bonds (distance) C4'-P energy: -84.489 bonds (distance) P-C4' energy: -91.501 flat angles C4'-P-C4' energy: -97.048 flat angles P-C4'-P energy: -64.280 tors. eta vs tors. theta energy: -129.668 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: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1469.638592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.638592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.567250 (E_RNA) where: Base-Base interactions energy: -1040.923 where: short stacking energy: -441.086 Base-Backbone interact. energy: 0.667 local terms energy: -436.310905 where: bonds (distance) C4'-P energy: -73.768 bonds (distance) P-C4' energy: -75.165 flat angles C4'-P-C4' energy: -98.995 flat angles P-C4'-P energy: -56.042 tors. eta vs tors. theta energy: -132.342 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1327.744685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.744685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.385851 (E_RNA) where: Base-Base interactions energy: -882.851 where: short stacking energy: -388.221 Base-Backbone interact. energy: -3.510 local terms energy: -442.025797 where: bonds (distance) C4'-P energy: -79.940 bonds (distance) P-C4' energy: -84.059 flat angles C4'-P-C4' energy: -96.846 flat angles P-C4'-P energy: -56.558 tors. eta vs tors. theta energy: -124.622 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: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1255.738358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.738358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.359127 (E_RNA) where: Base-Base interactions energy: -835.391 where: short stacking energy: -388.476 Base-Backbone interact. energy: 0.004 local terms energy: -421.972121 where: bonds (distance) C4'-P energy: -83.076 bonds (distance) P-C4' energy: -79.196 flat angles C4'-P-C4' energy: -89.511 flat angles P-C4'-P energy: -58.689 tors. eta vs tors. theta energy: -111.499 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1163.071341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.071341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.554755 (E_RNA) where: Base-Base interactions energy: -797.750 where: short stacking energy: -344.431 Base-Backbone interact. energy: -0.138 local terms energy: -365.666962 where: bonds (distance) C4'-P energy: -63.401 bonds (distance) P-C4' energy: -71.690 flat angles C4'-P-C4' energy: -85.098 flat angles P-C4'-P energy: -51.339 tors. eta vs tors. theta energy: -94.139 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: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1030.887009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.887009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.901774 (E_RNA) where: Base-Base interactions energy: -661.946 where: short stacking energy: -296.133 Base-Backbone interact. energy: -1.348 local terms energy: -368.607914 where: bonds (distance) C4'-P energy: -77.644 bonds (distance) P-C4' energy: -76.780 flat angles C4'-P-C4' energy: -85.253 flat angles P-C4'-P energy: -56.816 tors. eta vs tors. theta energy: -72.116 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: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1073.748146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.748146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.385682 (E_RNA) where: Base-Base interactions energy: -724.290 where: short stacking energy: -312.387 Base-Backbone interact. energy: 1.338 local terms energy: -351.434220 where: bonds (distance) C4'-P energy: -63.623 bonds (distance) P-C4' energy: -79.019 flat angles C4'-P-C4' energy: -80.713 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -79.111 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -963.496406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.496406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.411403 (E_RNA) where: Base-Base interactions energy: -612.738 where: short stacking energy: -273.670 Base-Backbone interact. energy: -2.070 local terms energy: -351.603876 where: bonds (distance) C4'-P energy: -72.673 bonds (distance) P-C4' energy: -69.385 flat angles C4'-P-C4' energy: -84.221 flat angles P-C4'-P energy: -54.837 tors. eta vs tors. theta energy: -70.488 Dist. restrs. and SS energy: 2.915 (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: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -913.075705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.075705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.022572 (E_RNA) where: Base-Base interactions energy: -585.490 where: short stacking energy: -264.063 Base-Backbone interact. energy: 1.101 local terms energy: -329.634195 where: bonds (distance) C4'-P energy: -69.114 bonds (distance) P-C4' energy: -79.508 flat angles C4'-P-C4' energy: -69.078 flat angles P-C4'-P energy: -44.873 tors. eta vs tors. theta energy: -67.062 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: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -881.772656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.772656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.530111 (E_RNA) where: Base-Base interactions energy: -585.955 where: short stacking energy: -242.745 Base-Backbone interact. energy: 5.746 local terms energy: -304.320303 where: bonds (distance) C4'-P energy: -60.489 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -72.284 flat angles P-C4'-P energy: -53.303 tors. eta vs tors. theta energy: -59.881 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1492.159436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.159436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.003202 (E_RNA) where: Base-Base interactions energy: -1036.853 where: short stacking energy: -436.873 Base-Backbone interact. energy: -0.335 local terms energy: -462.815170 where: bonds (distance) C4'-P energy: -84.063 bonds (distance) P-C4' energy: -82.017 flat angles C4'-P-C4' energy: -91.219 flat angles P-C4'-P energy: -73.200 tors. eta vs tors. theta energy: -132.317 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1515.767078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.767078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.579040 (E_RNA) where: Base-Base interactions energy: -1051.691 where: short stacking energy: -408.227 Base-Backbone interact. energy: -2.180 local terms energy: -466.707995 where: bonds (distance) C4'-P energy: -91.664 bonds (distance) P-C4' energy: -93.333 flat angles C4'-P-C4' energy: -86.585 flat angles P-C4'-P energy: -60.823 tors. eta vs tors. theta energy: -134.303 Dist. restrs. and SS energy: 4.812 (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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1307.471514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.471514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.138672 (E_RNA) where: Base-Base interactions energy: -883.970 where: short stacking energy: -375.106 Base-Backbone interact. energy: -1.270 local terms energy: -423.898376 where: bonds (distance) C4'-P energy: -74.776 bonds (distance) P-C4' energy: -80.062 flat angles C4'-P-C4' energy: -89.469 flat angles P-C4'-P energy: -69.111 tors. eta vs tors. theta energy: -110.480 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1246.746078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.746078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.227081 (E_RNA) where: Base-Base interactions energy: -830.028 where: short stacking energy: -379.328 Base-Backbone interact. energy: -0.578 local terms energy: -417.620534 where: bonds (distance) C4'-P energy: -71.348 bonds (distance) P-C4' energy: -75.186 flat angles C4'-P-C4' energy: -88.855 flat angles P-C4'-P energy: -65.222 tors. eta vs tors. theta energy: -117.009 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1184.267353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.267353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.685140 (E_RNA) where: Base-Base interactions energy: -785.637 where: short stacking energy: -342.994 Base-Backbone interact. energy: 0.830 local terms energy: -399.877603 where: bonds (distance) C4'-P energy: -73.422 bonds (distance) P-C4' energy: -77.197 flat angles C4'-P-C4' energy: -94.712 flat angles P-C4'-P energy: -52.256 tors. eta vs tors. theta energy: -102.292 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: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1054.836924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.836924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.897360 (E_RNA) where: Base-Base interactions energy: -687.022 where: short stacking energy: -309.735 Base-Backbone interact. energy: 0.745 local terms energy: -369.619748 where: bonds (distance) C4'-P energy: -70.888 bonds (distance) P-C4' energy: -69.795 flat angles C4'-P-C4' energy: -74.797 flat angles P-C4'-P energy: -61.897 tors. eta vs tors. theta energy: -92.242 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: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1067.755605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.755605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.302466 (E_RNA) where: Base-Base interactions energy: -701.615 where: short stacking energy: -311.903 Base-Backbone interact. energy: -0.492 local terms energy: -366.195804 where: bonds (distance) C4'-P energy: -70.473 bonds (distance) P-C4' energy: -71.279 flat angles C4'-P-C4' energy: -86.695 flat angles P-C4'-P energy: -48.034 tors. eta vs tors. theta energy: -89.714 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -989.812646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.812646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.205893 (E_RNA) where: Base-Base interactions energy: -640.017 where: short stacking energy: -271.021 Base-Backbone interact. energy: 0.837 local terms energy: -354.025854 where: bonds (distance) C4'-P energy: -74.494 bonds (distance) P-C4' energy: -85.436 flat angles C4'-P-C4' energy: -85.807 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -73.722 Dist. restrs. and SS energy: 3.393 (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: 162 Temperature: 1.300000 Total energy: -919.913133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.913133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.521765 (E_RNA) where: Base-Base interactions energy: -606.392 where: short stacking energy: -266.484 Base-Backbone interact. energy: 2.338 local terms energy: -317.467197 where: bonds (distance) C4'-P energy: -65.720 bonds (distance) P-C4' energy: -75.055 flat angles C4'-P-C4' energy: -67.715 flat angles P-C4'-P energy: -41.959 tors. eta vs tors. theta energy: -67.018 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: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -940.935981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.935981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.450719 (E_RNA) where: Base-Base interactions energy: -586.118 where: short stacking energy: -263.105 Base-Backbone interact. energy: -0.404 local terms energy: -357.928922 where: bonds (distance) C4'-P energy: -69.942 bonds (distance) P-C4' energy: -81.637 flat angles C4'-P-C4' energy: -79.880 flat angles P-C4'-P energy: -50.844 tors. eta vs tors. theta energy: -75.626 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1514.175870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.175870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.872961 (E_RNA) where: Base-Base interactions energy: -1028.754 where: short stacking energy: -444.185 Base-Backbone interact. energy: -2.200 local terms energy: -488.918197 where: bonds (distance) C4'-P energy: -94.546 bonds (distance) P-C4' energy: -89.768 flat angles C4'-P-C4' energy: -97.658 flat angles P-C4'-P energy: -65.699 tors. eta vs tors. theta energy: -141.247 Dist. restrs. and SS energy: 5.697 (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: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1516.822541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.822541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.214285 (E_RNA) where: Base-Base interactions energy: -1050.572 where: short stacking energy: -427.689 Base-Backbone interact. energy: -3.090 local terms energy: -467.552401 where: bonds (distance) C4'-P energy: -74.841 bonds (distance) P-C4' energy: -87.229 flat angles C4'-P-C4' energy: -90.451 flat angles P-C4'-P energy: -66.539 tors. eta vs tors. theta energy: -148.492 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1323.837833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.837833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.199283 (E_RNA) where: Base-Base interactions energy: -892.265 where: short stacking energy: -393.087 Base-Backbone interact. energy: -1.828 local terms energy: -431.106578 where: bonds (distance) C4'-P energy: -80.868 bonds (distance) P-C4' energy: -79.399 flat angles C4'-P-C4' energy: -93.126 flat angles P-C4'-P energy: -65.384 tors. eta vs tors. theta energy: -112.330 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1255.617250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.617250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.837989 (E_RNA) where: Base-Base interactions energy: -833.723 where: short stacking energy: -363.227 Base-Backbone interact. energy: -3.090 local terms energy: -422.024553 where: bonds (distance) C4'-P energy: -82.186 bonds (distance) P-C4' energy: -81.685 flat angles C4'-P-C4' energy: -93.114 flat angles P-C4'-P energy: -58.114 tors. eta vs tors. theta energy: -106.925 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: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1163.582982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.582982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.536412 (E_RNA) where: Base-Base interactions energy: -773.810 where: short stacking energy: -327.990 Base-Backbone interact. energy: -0.682 local terms energy: -390.044102 where: bonds (distance) C4'-P energy: -81.700 bonds (distance) P-C4' energy: -76.180 flat angles C4'-P-C4' energy: -94.960 flat angles P-C4'-P energy: -51.199 tors. eta vs tors. theta energy: -86.004 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1043.908178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.908178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.586180 (E_RNA) where: Base-Base interactions energy: -671.024 where: short stacking energy: -304.742 Base-Backbone interact. energy: 0.948 local terms energy: -374.510140 where: bonds (distance) C4'-P energy: -85.092 bonds (distance) P-C4' energy: -63.682 flat angles C4'-P-C4' energy: -83.136 flat angles P-C4'-P energy: -58.756 tors. eta vs tors. theta energy: -83.844 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: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1036.589451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.589451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.953887 (E_RNA) where: Base-Base interactions energy: -677.257 where: short stacking energy: -306.471 Base-Backbone interact. energy: -1.684 local terms energy: -359.013608 where: bonds (distance) C4'-P energy: -67.801 bonds (distance) P-C4' energy: -72.529 flat angles C4'-P-C4' energy: -92.562 flat angles P-C4'-P energy: -46.225 tors. eta vs tors. theta energy: -79.896 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -960.188369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.188369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.912101 (E_RNA) where: Base-Base interactions energy: -625.607 where: short stacking energy: -276.992 Base-Backbone interact. energy: 1.736 local terms energy: -340.040929 where: bonds (distance) C4'-P energy: -66.074 bonds (distance) P-C4' energy: -68.198 flat angles C4'-P-C4' energy: -88.626 flat angles P-C4'-P energy: -46.926 tors. eta vs tors. theta energy: -70.217 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -934.923865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.923865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.052404 (E_RNA) where: Base-Base interactions energy: -617.201 where: short stacking energy: -276.963 Base-Backbone interact. energy: -0.966 local terms energy: -317.885643 where: bonds (distance) C4'-P energy: -70.099 bonds (distance) P-C4' energy: -70.597 flat angles C4'-P-C4' energy: -68.133 flat angles P-C4'-P energy: -46.878 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -907.822725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.822725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.189518 (E_RNA) where: Base-Base interactions energy: -583.308 where: short stacking energy: -253.083 Base-Backbone interact. energy: 1.050 local terms energy: -327.931187 where: bonds (distance) C4'-P energy: -67.472 bonds (distance) P-C4' energy: -70.954 flat angles C4'-P-C4' energy: -72.267 flat angles P-C4'-P energy: -51.917 tors. eta vs tors. theta energy: -65.321 Dist. restrs. and SS energy: 2.367 (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: 164 Temperature: 0.900000 Total energy: -1541.965566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.965566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.486853 (E_RNA) where: Base-Base interactions energy: -1064.648 where: short stacking energy: -429.769 Base-Backbone interact. energy: -2.633 local terms energy: -479.206031 where: bonds (distance) C4'-P energy: -94.044 bonds (distance) P-C4' energy: -87.029 flat angles C4'-P-C4' energy: -95.075 flat angles P-C4'-P energy: -62.303 tors. eta vs tors. theta energy: -140.755 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1443.443473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.443473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.293494 (E_RNA) where: Base-Base interactions energy: -1003.919 where: short stacking energy: -417.010 Base-Backbone interact. energy: -1.525 local terms energy: -442.849203 where: bonds (distance) C4'-P energy: -89.870 bonds (distance) P-C4' energy: -84.221 flat angles C4'-P-C4' energy: -82.441 flat angles P-C4'-P energy: -55.441 tors. eta vs tors. theta energy: -130.877 Dist. restrs. and SS energy: 4.850 (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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1337.741294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.741294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.921387 (E_RNA) where: Base-Base interactions energy: -901.336 where: short stacking energy: -394.985 Base-Backbone interact. energy: -0.614 local terms energy: -437.971177 where: bonds (distance) C4'-P energy: -74.968 bonds (distance) P-C4' energy: -96.805 flat angles C4'-P-C4' energy: -85.046 flat angles P-C4'-P energy: -67.131 tors. eta vs tors. theta energy: -114.020 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1250.432987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.432987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.031884 (E_RNA) where: Base-Base interactions energy: -833.015 where: short stacking energy: -379.514 Base-Backbone interact. energy: -1.987 local terms energy: -417.029957 where: bonds (distance) C4'-P energy: -77.692 bonds (distance) P-C4' energy: -81.349 flat angles C4'-P-C4' energy: -96.725 flat angles P-C4'-P energy: -56.436 tors. eta vs tors. theta energy: -104.828 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1065.982413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.982413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.946437 (E_RNA) where: Base-Base interactions energy: -678.812 where: short stacking energy: -311.260 Base-Backbone interact. energy: 0.406 local terms energy: -388.540633 where: bonds (distance) C4'-P energy: -71.106 bonds (distance) P-C4' energy: -79.628 flat angles C4'-P-C4' energy: -86.203 flat angles P-C4'-P energy: -55.357 tors. eta vs tors. theta energy: -96.246 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1098.558271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.558271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.953607 (E_RNA) where: Base-Base interactions energy: -749.464 where: short stacking energy: -322.165 Base-Backbone interact. energy: 0.248 local terms energy: -350.737223 where: bonds (distance) C4'-P energy: -78.897 bonds (distance) P-C4' energy: -64.892 flat angles C4'-P-C4' energy: -86.092 flat angles P-C4'-P energy: -47.052 tors. eta vs tors. theta energy: -73.803 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: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1032.634961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.634961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.254601 (E_RNA) where: Base-Base interactions energy: -676.477 where: short stacking energy: -296.699 Base-Backbone interact. energy: -0.657 local terms energy: -356.120667 where: bonds (distance) C4'-P energy: -68.641 bonds (distance) P-C4' energy: -76.536 flat angles C4'-P-C4' energy: -73.529 flat angles P-C4'-P energy: -59.115 tors. eta vs tors. theta energy: -78.300 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: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -961.709384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.709384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.751088 (E_RNA) where: Base-Base interactions energy: -634.502 where: short stacking energy: -278.426 Base-Backbone interact. energy: -3.637 local terms energy: -328.612222 where: bonds (distance) C4'-P energy: -66.791 bonds (distance) P-C4' energy: -74.241 flat angles C4'-P-C4' energy: -67.253 flat angles P-C4'-P energy: -52.207 tors. eta vs tors. theta energy: -68.120 Dist. restrs. and SS energy: 5.042 (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: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -954.845890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.845890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.629515 (E_RNA) where: Base-Base interactions energy: -630.204 where: short stacking energy: -274.175 Base-Backbone interact. energy: -0.287 local terms energy: -326.138864 where: bonds (distance) C4'-P energy: -54.615 bonds (distance) P-C4' energy: -72.917 flat angles C4'-P-C4' energy: -73.467 flat angles P-C4'-P energy: -53.576 tors. eta vs tors. theta energy: -71.564 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -883.473692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.473692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.853320 (E_RNA) where: Base-Base interactions energy: -551.282 where: short stacking energy: -240.982 Base-Backbone interact. energy: -1.622 local terms energy: -331.949389 where: bonds (distance) C4'-P energy: -80.817 bonds (distance) P-C4' energy: -65.862 flat angles C4'-P-C4' energy: -69.335 flat angles P-C4'-P energy: -49.400 tors. eta vs tors. theta energy: -66.536 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1532.758999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.758999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.986609 (E_RNA) where: Base-Base interactions energy: -1063.600 where: short stacking energy: -432.061 Base-Backbone interact. energy: -2.956 local terms energy: -470.430943 where: bonds (distance) C4'-P energy: -87.351 bonds (distance) P-C4' energy: -80.223 flat angles C4'-P-C4' energy: -101.308 flat angles P-C4'-P energy: -64.322 tors. eta vs tors. theta energy: -137.226 Dist. restrs. and SS energy: 4.228 (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: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1455.920453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.920453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.291720 (E_RNA) where: Base-Base interactions energy: -987.986 where: short stacking energy: -409.406 Base-Backbone interact. energy: -0.395 local terms energy: -471.910952 where: bonds (distance) C4'-P energy: -79.305 bonds (distance) P-C4' energy: -94.345 flat angles C4'-P-C4' energy: -98.418 flat angles P-C4'-P energy: -65.689 tors. eta vs tors. theta energy: -134.154 Dist. restrs. and SS energy: 4.371 (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: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1354.166304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.166304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.696337 (E_RNA) where: Base-Base interactions energy: -915.507 where: short stacking energy: -404.434 Base-Backbone interact. energy: -1.771 local terms energy: -437.418321 where: bonds (distance) C4'-P energy: -75.224 bonds (distance) P-C4' energy: -90.238 flat angles C4'-P-C4' energy: -88.770 flat angles P-C4'-P energy: -63.019 tors. eta vs tors. theta energy: -120.167 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: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1249.190899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.190899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.050752 (E_RNA) where: Base-Base interactions energy: -839.159 where: short stacking energy: -371.766 Base-Backbone interact. energy: -1.525 local terms energy: -409.366384 where: bonds (distance) C4'-P energy: -74.325 bonds (distance) P-C4' energy: -75.667 flat angles C4'-P-C4' energy: -89.529 flat angles P-C4'-P energy: -60.142 tors. eta vs tors. theta energy: -109.702 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: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1079.303764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.303764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.853039 (E_RNA) where: Base-Base interactions energy: -683.170 where: short stacking energy: -317.205 Base-Backbone interact. energy: 0.656 local terms energy: -398.339512 where: bonds (distance) C4'-P energy: -78.388 bonds (distance) P-C4' energy: -85.681 flat angles C4'-P-C4' energy: -86.736 flat angles P-C4'-P energy: -53.459 tors. eta vs tors. theta energy: -94.076 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1123.736994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.736994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.148871 (E_RNA) where: Base-Base interactions energy: -747.140 where: short stacking energy: -321.631 Base-Backbone interact. energy: -0.737 local terms energy: -376.271824 where: bonds (distance) C4'-P energy: -65.715 bonds (distance) P-C4' energy: -94.434 flat angles C4'-P-C4' energy: -90.766 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -96.898 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: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -992.153624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.153624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.650014 (E_RNA) where: Base-Base interactions energy: -628.247 where: short stacking energy: -285.109 Base-Backbone interact. energy: -1.025 local terms energy: -365.378355 where: bonds (distance) C4'-P energy: -75.788 bonds (distance) P-C4' energy: -75.068 flat angles C4'-P-C4' energy: -82.151 flat angles P-C4'-P energy: -54.312 tors. eta vs tors. theta energy: -78.059 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: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1008.054233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.054233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.643760 (E_RNA) where: Base-Base interactions energy: -658.577 where: short stacking energy: -283.357 Base-Backbone interact. energy: 3.845 local terms energy: -354.911136 where: bonds (distance) C4'-P energy: -77.766 bonds (distance) P-C4' energy: -81.354 flat angles C4'-P-C4' energy: -75.375 flat angles P-C4'-P energy: -51.598 tors. eta vs tors. theta energy: -68.819 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -964.760093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.760093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.532241 (E_RNA) where: Base-Base interactions energy: -632.941 where: short stacking energy: -265.072 Base-Backbone interact. energy: -3.004 local terms energy: -331.586963 where: bonds (distance) C4'-P energy: -65.377 bonds (distance) P-C4' energy: -73.823 flat angles C4'-P-C4' energy: -78.842 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -69.905 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: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -945.573054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.573054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.639834 (E_RNA) where: Base-Base interactions energy: -618.664 where: short stacking energy: -257.457 Base-Backbone interact. energy: -0.914 local terms energy: -327.061434 where: bonds (distance) C4'-P energy: -64.709 bonds (distance) P-C4' energy: -68.115 flat angles C4'-P-C4' energy: -73.073 flat angles P-C4'-P energy: -52.696 tors. eta vs tors. theta energy: -68.468 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: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1546.041223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.041223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.516827 (E_RNA) where: Base-Base interactions energy: -1059.730 where: short stacking energy: -454.602 Base-Backbone interact. energy: -2.705 local terms energy: -489.081701 where: bonds (distance) C4'-P energy: -78.823 bonds (distance) P-C4' energy: -91.959 flat angles C4'-P-C4' energy: -101.116 flat angles P-C4'-P energy: -73.618 tors. eta vs tors. theta energy: -143.565 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1449.877089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.877089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.796380 (E_RNA) where: Base-Base interactions energy: -960.002 where: short stacking energy: -408.792 Base-Backbone interact. energy: -1.589 local terms energy: -493.205077 where: bonds (distance) C4'-P energy: -90.361 bonds (distance) P-C4' energy: -97.778 flat angles C4'-P-C4' energy: -101.228 flat angles P-C4'-P energy: -72.441 tors. eta vs tors. theta energy: -131.397 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1339.080067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.080067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.302035 (E_RNA) where: Base-Base interactions energy: -894.379 where: short stacking energy: -383.662 Base-Backbone interact. energy: -3.805 local terms energy: -443.118761 where: bonds (distance) C4'-P energy: -84.880 bonds (distance) P-C4' energy: -78.999 flat angles C4'-P-C4' energy: -91.460 flat angles P-C4'-P energy: -69.296 tors. eta vs tors. theta energy: -118.484 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: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1257.503903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.503903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.204681 (E_RNA) where: Base-Base interactions energy: -836.928 where: short stacking energy: -366.110 Base-Backbone interact. energy: -2.098 local terms energy: -421.178138 where: bonds (distance) C4'-P energy: -88.248 bonds (distance) P-C4' energy: -76.026 flat angles C4'-P-C4' energy: -85.235 flat angles P-C4'-P energy: -60.071 tors. eta vs tors. theta energy: -111.600 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1156.305437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.305437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.223997 (E_RNA) where: Base-Base interactions energy: -765.176 where: short stacking energy: -334.685 Base-Backbone interact. energy: -1.632 local terms energy: -390.416043 where: bonds (distance) C4'-P energy: -70.889 bonds (distance) P-C4' energy: -79.392 flat angles C4'-P-C4' energy: -87.485 flat angles P-C4'-P energy: -52.938 tors. eta vs tors. theta energy: -99.712 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1077.925959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.925959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.409946 (E_RNA) where: Base-Base interactions energy: -705.152 where: short stacking energy: -307.091 Base-Backbone interact. energy: 2.014 local terms energy: -375.271544 where: bonds (distance) C4'-P energy: -76.164 bonds (distance) P-C4' energy: -72.814 flat angles C4'-P-C4' energy: -81.456 flat angles P-C4'-P energy: -55.301 tors. eta vs tors. theta energy: -89.537 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1000.264809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.264809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.099551 (E_RNA) where: Base-Base interactions energy: -636.671 where: short stacking energy: -274.736 Base-Backbone interact. energy: -0.197 local terms energy: -364.231376 where: bonds (distance) C4'-P energy: -70.904 bonds (distance) P-C4' energy: -76.330 flat angles C4'-P-C4' energy: -79.587 flat angles P-C4'-P energy: -55.955 tors. eta vs tors. theta energy: -81.455 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: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1029.975591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.975591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.815602 (E_RNA) where: Base-Base interactions energy: -660.247 where: short stacking energy: -310.569 Base-Backbone interact. energy: 4.083 local terms energy: -374.651940 where: bonds (distance) C4'-P energy: -71.400 bonds (distance) P-C4' energy: -78.440 flat angles C4'-P-C4' energy: -86.701 flat angles P-C4'-P energy: -50.301 tors. eta vs tors. theta energy: -87.810 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: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -942.026138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.026138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.700978 (E_RNA) where: Base-Base interactions energy: -604.777 where: short stacking energy: -269.801 Base-Backbone interact. energy: 0.259 local terms energy: -343.183699 where: bonds (distance) C4'-P energy: -65.415 bonds (distance) P-C4' energy: -81.411 flat angles C4'-P-C4' energy: -70.229 flat angles P-C4'-P energy: -51.295 tors. eta vs tors. theta energy: -74.834 Dist. restrs. and SS energy: 5.675 (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: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -916.404219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.404219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.780794 (E_RNA) where: Base-Base interactions energy: -592.076 where: short stacking energy: -263.078 Base-Backbone interact. energy: 2.779 local terms energy: -331.483422 where: bonds (distance) C4'-P energy: -70.460 bonds (distance) P-C4' energy: -82.524 flat angles C4'-P-C4' energy: -65.074 flat angles P-C4'-P energy: -46.491 tors. eta vs tors. theta energy: -66.934 Dist. restrs. and SS energy: 4.377 (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: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1534.044901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.044901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.624266 (E_RNA) where: Base-Base interactions energy: -1062.670 where: short stacking energy: -441.980 Base-Backbone interact. energy: -4.701 local terms energy: -472.253538 where: bonds (distance) C4'-P energy: -81.088 bonds (distance) P-C4' energy: -90.404 flat angles C4'-P-C4' energy: -97.819 flat angles P-C4'-P energy: -66.090 tors. eta vs tors. theta energy: -136.853 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1442.664738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.664738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.886256 (E_RNA) where: Base-Base interactions energy: -983.796 where: short stacking energy: -422.043 Base-Backbone interact. energy: -2.510 local terms energy: -461.580237 where: bonds (distance) C4'-P energy: -74.512 bonds (distance) P-C4' energy: -81.788 flat angles C4'-P-C4' energy: -102.980 flat angles P-C4'-P energy: -69.759 tors. eta vs tors. theta energy: -132.543 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1334.709045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.709045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.563507 (E_RNA) where: Base-Base interactions energy: -883.175 where: short stacking energy: -375.642 Base-Backbone interact. energy: -2.257 local terms energy: -452.131060 where: bonds (distance) C4'-P energy: -90.847 bonds (distance) P-C4' energy: -85.120 flat angles C4'-P-C4' energy: -103.093 flat angles P-C4'-P energy: -63.292 tors. eta vs tors. theta energy: -109.779 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: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1249.788475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.788475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.069714 (E_RNA) where: Base-Base interactions energy: -839.709 where: short stacking energy: -362.699 Base-Backbone interact. energy: -1.166 local terms energy: -410.194918 where: bonds (distance) C4'-P energy: -77.351 bonds (distance) P-C4' energy: -60.696 flat angles C4'-P-C4' energy: -97.523 flat angles P-C4'-P energy: -63.397 tors. eta vs tors. theta energy: -111.227 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1135.690110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.690110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.058075 (E_RNA) where: Base-Base interactions energy: -756.525 where: short stacking energy: -312.392 Base-Backbone interact. energy: -0.127 local terms energy: -380.406603 where: bonds (distance) C4'-P energy: -81.569 bonds (distance) P-C4' energy: -77.076 flat angles C4'-P-C4' energy: -84.657 flat angles P-C4'-P energy: -56.967 tors. eta vs tors. theta energy: -80.138 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1089.772554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.772554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.059811 (E_RNA) where: Base-Base interactions energy: -713.575 where: short stacking energy: -326.157 Base-Backbone interact. energy: -2.744 local terms energy: -373.740992 where: bonds (distance) C4'-P energy: -73.929 bonds (distance) P-C4' energy: -80.005 flat angles C4'-P-C4' energy: -83.645 flat angles P-C4'-P energy: -45.468 tors. eta vs tors. theta energy: -90.694 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: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -976.362921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.362921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.387484 (E_RNA) where: Base-Base interactions energy: -630.267 where: short stacking energy: -282.910 Base-Backbone interact. energy: 3.121 local terms energy: -351.241355 where: bonds (distance) C4'-P energy: -77.721 bonds (distance) P-C4' energy: -74.377 flat angles C4'-P-C4' energy: -81.970 flat angles P-C4'-P energy: -50.549 tors. eta vs tors. theta energy: -66.625 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1005.686303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.686303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.607627 (E_RNA) where: Base-Base interactions energy: -660.543 where: short stacking energy: -300.206 Base-Backbone interact. energy: 0.754 local terms energy: -346.818584 where: bonds (distance) C4'-P energy: -68.958 bonds (distance) P-C4' energy: -69.703 flat angles C4'-P-C4' energy: -67.187 flat angles P-C4'-P energy: -54.509 tors. eta vs tors. theta energy: -86.461 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -948.049773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.049773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.014940 (E_RNA) where: Base-Base interactions energy: -592.463 where: short stacking energy: -254.415 Base-Backbone interact. energy: -2.361 local terms energy: -354.191574 where: bonds (distance) C4'-P energy: -61.436 bonds (distance) P-C4' energy: -74.272 flat angles C4'-P-C4' energy: -84.979 flat angles P-C4'-P energy: -62.880 tors. eta vs tors. theta energy: -70.624 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -893.846604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.846604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.091492 (E_RNA) where: Base-Base interactions energy: -569.213 where: short stacking energy: -261.259 Base-Backbone interact. energy: -1.365 local terms energy: -326.513441 where: bonds (distance) C4'-P energy: -66.125 bonds (distance) P-C4' energy: -87.655 flat angles C4'-P-C4' energy: -71.393 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -69.711 Dist. restrs. and SS energy: 3.245 (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: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1547.530240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.530240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.836775 (E_RNA) where: Base-Base interactions energy: -1073.329 where: short stacking energy: -437.921 Base-Backbone interact. energy: -4.418 local terms energy: -474.089798 where: bonds (distance) C4'-P energy: -87.976 bonds (distance) P-C4' energy: -88.337 flat angles C4'-P-C4' energy: -98.030 flat angles P-C4'-P energy: -61.574 tors. eta vs tors. theta energy: -138.173 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1465.605165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.605165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.810752 (E_RNA) where: Base-Base interactions energy: -1001.023 where: short stacking energy: -428.641 Base-Backbone interact. energy: -2.567 local terms energy: -467.221526 where: bonds (distance) C4'-P energy: -86.523 bonds (distance) P-C4' energy: -82.711 flat angles C4'-P-C4' energy: -98.635 flat angles P-C4'-P energy: -69.609 tors. eta vs tors. theta energy: -129.744 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1335.482527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.482527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.651481 (E_RNA) where: Base-Base interactions energy: -911.569 where: short stacking energy: -400.989 Base-Backbone interact. energy: -0.900 local terms energy: -425.182929 where: bonds (distance) C4'-P energy: -68.303 bonds (distance) P-C4' energy: -85.020 flat angles C4'-P-C4' energy: -88.751 flat angles P-C4'-P energy: -67.617 tors. eta vs tors. theta energy: -115.493 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1248.673939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.673939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.705883 (E_RNA) where: Base-Base interactions energy: -822.751 where: short stacking energy: -375.570 Base-Backbone interact. energy: -2.557 local terms energy: -424.397401 where: bonds (distance) C4'-P energy: -77.289 bonds (distance) P-C4' energy: -80.725 flat angles C4'-P-C4' energy: -92.708 flat angles P-C4'-P energy: -63.109 tors. eta vs tors. theta energy: -110.567 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: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1161.154482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.154482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.612330 (E_RNA) where: Base-Base interactions energy: -786.230 where: short stacking energy: -344.247 Base-Backbone interact. energy: -1.121 local terms energy: -375.260817 where: bonds (distance) C4'-P energy: -71.649 bonds (distance) P-C4' energy: -78.047 flat angles C4'-P-C4' energy: -85.023 flat angles P-C4'-P energy: -50.464 tors. eta vs tors. theta energy: -90.078 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1048.379124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.379124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.853928 (E_RNA) where: Base-Base interactions energy: -694.762 where: short stacking energy: -319.960 Base-Backbone interact. energy: -0.594 local terms energy: -354.498604 where: bonds (distance) C4'-P energy: -74.345 bonds (distance) P-C4' energy: -74.652 flat angles C4'-P-C4' energy: -82.421 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -83.015 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: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1024.068767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.068767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.954883 (E_RNA) where: Base-Base interactions energy: -646.250 where: short stacking energy: -282.947 Base-Backbone interact. energy: -0.855 local terms energy: -378.849573 where: bonds (distance) C4'-P energy: -69.090 bonds (distance) P-C4' energy: -83.618 flat angles C4'-P-C4' energy: -88.590 flat angles P-C4'-P energy: -52.651 tors. eta vs tors. theta energy: -84.901 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -980.334355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.334355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.912368 (E_RNA) where: Base-Base interactions energy: -644.201 where: short stacking energy: -264.373 Base-Backbone interact. energy: -0.411 local terms energy: -337.299889 where: bonds (distance) C4'-P energy: -71.834 bonds (distance) P-C4' energy: -74.793 flat angles C4'-P-C4' energy: -77.978 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -77.409 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: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -929.367593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.367593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.325318 (E_RNA) where: Base-Base interactions energy: -604.664 where: short stacking energy: -255.953 Base-Backbone interact. energy: -0.543 local terms energy: -325.118294 where: bonds (distance) C4'-P energy: -67.500 bonds (distance) P-C4' energy: -69.250 flat angles C4'-P-C4' energy: -73.614 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -75.457 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: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -897.257819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.257819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.405335 (E_RNA) where: Base-Base interactions energy: -585.959 where: short stacking energy: -263.121 Base-Backbone interact. energy: -1.343 local terms energy: -317.103470 where: bonds (distance) C4'-P energy: -73.525 bonds (distance) P-C4' energy: -67.550 flat angles C4'-P-C4' energy: -66.742 flat angles P-C4'-P energy: -44.025 tors. eta vs tors. theta energy: -65.262 Dist. restrs. and SS energy: 7.148 (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: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1509.438155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.438155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.018642 (E_RNA) where: Base-Base interactions energy: -1033.513 where: short stacking energy: -411.322 Base-Backbone interact. energy: -1.602 local terms energy: -478.902805 where: bonds (distance) C4'-P energy: -91.820 bonds (distance) P-C4' energy: -88.320 flat angles C4'-P-C4' energy: -104.991 flat angles P-C4'-P energy: -63.703 tors. eta vs tors. theta energy: -130.069 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1470.872429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.872429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.444548 (E_RNA) where: Base-Base interactions energy: -1025.412 where: short stacking energy: -414.489 Base-Backbone interact. energy: 0.324 local terms energy: -451.356655 where: bonds (distance) C4'-P energy: -75.589 bonds (distance) P-C4' energy: -89.859 flat angles C4'-P-C4' energy: -91.322 flat angles P-C4'-P energy: -67.391 tors. eta vs tors. theta energy: -127.195 Dist. restrs. and SS energy: 5.572 (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: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1303.140459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.140459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.718927 (E_RNA) where: Base-Base interactions energy: -869.286 where: short stacking energy: -374.108 Base-Backbone interact. energy: -1.197 local terms energy: -434.236090 where: bonds (distance) C4'-P energy: -82.067 bonds (distance) P-C4' energy: -86.426 flat angles C4'-P-C4' energy: -91.400 flat angles P-C4'-P energy: -61.585 tors. eta vs tors. theta energy: -112.758 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: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1270.083825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.083825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.514285 (E_RNA) where: Base-Base interactions energy: -837.637 where: short stacking energy: -377.470 Base-Backbone interact. energy: -1.547 local terms energy: -432.330386 where: bonds (distance) C4'-P energy: -85.221 bonds (distance) P-C4' energy: -90.112 flat angles C4'-P-C4' energy: -87.916 flat angles P-C4'-P energy: -47.456 tors. eta vs tors. theta energy: -121.625 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: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1190.664821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.664821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.100268 (E_RNA) where: Base-Base interactions energy: -796.303 where: short stacking energy: -365.522 Base-Backbone interact. energy: -1.425 local terms energy: -394.372013 where: bonds (distance) C4'-P energy: -70.218 bonds (distance) P-C4' energy: -79.072 flat angles C4'-P-C4' energy: -90.350 flat angles P-C4'-P energy: -50.541 tors. eta vs tors. theta energy: -104.192 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: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1051.461637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.461637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.577744 (E_RNA) where: Base-Base interactions energy: -681.624 where: short stacking energy: -300.492 Base-Backbone interact. energy: -1.462 local terms energy: -369.491412 where: bonds (distance) C4'-P energy: -67.478 bonds (distance) P-C4' energy: -89.318 flat angles C4'-P-C4' energy: -85.513 flat angles P-C4'-P energy: -48.052 tors. eta vs tors. theta energy: -79.130 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: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -984.834456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.834456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.031384 (E_RNA) where: Base-Base interactions energy: -654.884 where: short stacking energy: -287.756 Base-Backbone interact. energy: -2.187 local terms energy: -329.960483 where: bonds (distance) C4'-P energy: -64.484 bonds (distance) P-C4' energy: -60.912 flat angles C4'-P-C4' energy: -90.010 flat angles P-C4'-P energy: -45.166 tors. eta vs tors. theta energy: -69.388 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -959.010063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.010063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.080390 (E_RNA) where: Base-Base interactions energy: -625.404 where: short stacking energy: -292.549 Base-Backbone interact. energy: -2.518 local terms energy: -332.158964 where: bonds (distance) C4'-P energy: -64.040 bonds (distance) P-C4' energy: -58.235 flat angles C4'-P-C4' energy: -82.703 flat angles P-C4'-P energy: -54.899 tors. eta vs tors. theta energy: -72.282 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -953.164488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.164488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.404863 (E_RNA) where: Base-Base interactions energy: -610.233 where: short stacking energy: -264.963 Base-Backbone interact. energy: 6.584 local terms energy: -350.756351 where: bonds (distance) C4'-P energy: -68.474 bonds (distance) P-C4' energy: -81.005 flat angles C4'-P-C4' energy: -73.992 flat angles P-C4'-P energy: -55.298 tors. eta vs tors. theta energy: -71.988 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -892.630624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.630624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.627545 (E_RNA) where: Base-Base interactions energy: -565.229 where: short stacking energy: -260.270 Base-Backbone interact. energy: 0.423 local terms energy: -336.821209 where: bonds (distance) C4'-P energy: -74.654 bonds (distance) P-C4' energy: -81.954 flat angles C4'-P-C4' energy: -67.087 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -75.250 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: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1521.648016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.648016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.959216 (E_RNA) where: Base-Base interactions energy: -1055.578 where: short stacking energy: -437.827 Base-Backbone interact. energy: -2.947 local terms energy: -467.434015 where: bonds (distance) C4'-P energy: -83.770 bonds (distance) P-C4' energy: -83.983 flat angles C4'-P-C4' energy: -96.359 flat angles P-C4'-P energy: -70.656 tors. eta vs tors. theta energy: -132.666 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1468.735878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.735878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.873188 (E_RNA) where: Base-Base interactions energy: -1024.536 where: short stacking energy: -427.681 Base-Backbone interact. energy: -1.275 local terms energy: -447.061644 where: bonds (distance) C4'-P energy: -83.610 bonds (distance) P-C4' energy: -82.438 flat angles C4'-P-C4' energy: -86.769 flat angles P-C4'-P energy: -59.238 tors. eta vs tors. theta energy: -135.007 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1348.169735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.169735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.078930 (E_RNA) where: Base-Base interactions energy: -897.090 where: short stacking energy: -391.607 Base-Backbone interact. energy: -1.861 local terms energy: -450.128206 where: bonds (distance) C4'-P energy: -82.474 bonds (distance) P-C4' energy: -84.863 flat angles C4'-P-C4' energy: -90.647 flat angles P-C4'-P energy: -70.539 tors. eta vs tors. theta energy: -121.606 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1237.673503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.673503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.062284 (E_RNA) where: Base-Base interactions energy: -805.417 where: short stacking energy: -358.747 Base-Backbone interact. energy: -1.155 local terms energy: -432.490204 where: bonds (distance) C4'-P energy: -66.531 bonds (distance) P-C4' energy: -95.696 flat angles C4'-P-C4' energy: -96.424 flat angles P-C4'-P energy: -64.673 tors. eta vs tors. theta energy: -109.165 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: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1191.705710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.705710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.943380 (E_RNA) where: Base-Base interactions energy: -776.707 where: short stacking energy: -332.051 Base-Backbone interact. energy: 0.212 local terms energy: -417.448297 where: bonds (distance) C4'-P energy: -79.143 bonds (distance) P-C4' energy: -87.795 flat angles C4'-P-C4' energy: -89.786 flat angles P-C4'-P energy: -63.797 tors. eta vs tors. theta energy: -96.927 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1061.884598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.884598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.693217 (E_RNA) where: Base-Base interactions energy: -689.098 where: short stacking energy: -307.657 Base-Backbone interact. energy: -2.846 local terms energy: -372.748711 where: bonds (distance) C4'-P energy: -77.712 bonds (distance) P-C4' energy: -74.618 flat angles C4'-P-C4' energy: -77.896 flat angles P-C4'-P energy: -56.704 tors. eta vs tors. theta energy: -85.819 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1013.176544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.176544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.943386 (E_RNA) where: Base-Base interactions energy: -671.563 where: short stacking energy: -297.757 Base-Backbone interact. energy: 4.527 local terms energy: -346.906871 where: bonds (distance) C4'-P energy: -60.803 bonds (distance) P-C4' energy: -83.090 flat angles C4'-P-C4' energy: -82.699 flat angles P-C4'-P energy: -50.327 tors. eta vs tors. theta energy: -69.988 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: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -927.686074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.686074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.525593 (E_RNA) where: Base-Base interactions energy: -590.951 where: short stacking energy: -261.698 Base-Backbone interact. energy: -0.123 local terms energy: -339.451355 where: bonds (distance) C4'-P energy: -77.571 bonds (distance) P-C4' energy: -66.792 flat angles C4'-P-C4' energy: -77.175 flat angles P-C4'-P energy: -50.078 tors. eta vs tors. theta energy: -67.836 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -939.811030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.811030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.169154 (E_RNA) where: Base-Base interactions energy: -628.700 where: short stacking energy: -274.815 Base-Backbone interact. energy: -1.184 local terms energy: -315.285179 where: bonds (distance) C4'-P energy: -63.554 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -73.459 flat angles P-C4'-P energy: -46.353 tors. eta vs tors. theta energy: -71.862 Dist. restrs. and SS energy: 5.358 (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: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -910.413249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.413249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.500062 (E_RNA) where: Base-Base interactions energy: -609.496 where: short stacking energy: -277.791 Base-Backbone interact. energy: 0.767 local terms energy: -302.771068 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -69.108 flat angles C4'-P-C4' energy: -74.154 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -76.029 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1508.397784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.397784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.688754 (E_RNA) where: Base-Base interactions energy: -1040.325 where: short stacking energy: -425.683 Base-Backbone interact. energy: -2.906 local terms energy: -469.457772 where: bonds (distance) C4'-P energy: -73.518 bonds (distance) P-C4' energy: -91.350 flat angles C4'-P-C4' energy: -100.997 flat angles P-C4'-P energy: -68.923 tors. eta vs tors. theta energy: -134.669 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1452.130282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.130282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.554466 (E_RNA) where: Base-Base interactions energy: -1007.473 where: short stacking energy: -405.769 Base-Backbone interact. energy: -0.919 local terms energy: -451.162415 where: bonds (distance) C4'-P energy: -89.545 bonds (distance) P-C4' energy: -89.192 flat angles C4'-P-C4' energy: -88.979 flat angles P-C4'-P energy: -64.967 tors. eta vs tors. theta energy: -118.480 Dist. restrs. and SS energy: 7.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1313.675696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.675696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.265693 (E_RNA) where: Base-Base interactions energy: -899.293 where: short stacking energy: -376.951 Base-Backbone interact. energy: -1.316 local terms energy: -413.657142 where: bonds (distance) C4'-P energy: -73.760 bonds (distance) P-C4' energy: -78.649 flat angles C4'-P-C4' energy: -90.426 flat angles P-C4'-P energy: -57.761 tors. eta vs tors. theta energy: -113.061 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1266.906587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.906587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.913913 (E_RNA) where: Base-Base interactions energy: -823.269 where: short stacking energy: -377.127 Base-Backbone interact. energy: 1.738 local terms energy: -446.382764 where: bonds (distance) C4'-P energy: -87.612 bonds (distance) P-C4' energy: -95.041 flat angles C4'-P-C4' energy: -92.755 flat angles P-C4'-P energy: -56.723 tors. eta vs tors. theta energy: -114.252 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: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1202.513234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.513234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.120269 (E_RNA) where: Base-Base interactions energy: -810.876 where: short stacking energy: -351.130 Base-Backbone interact. energy: -0.511 local terms energy: -392.733585 where: bonds (distance) C4'-P energy: -66.710 bonds (distance) P-C4' energy: -82.275 flat angles C4'-P-C4' energy: -82.978 flat angles P-C4'-P energy: -58.430 tors. eta vs tors. theta energy: -102.341 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: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1041.849725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.849725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.480179 (E_RNA) where: Base-Base interactions energy: -669.950 where: short stacking energy: -278.080 Base-Backbone interact. energy: -1.222 local terms energy: -372.308524 where: bonds (distance) C4'-P energy: -80.963 bonds (distance) P-C4' energy: -84.341 flat angles C4'-P-C4' energy: -84.481 flat angles P-C4'-P energy: -51.631 tors. eta vs tors. theta energy: -70.893 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -996.909392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.909392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.746249 (E_RNA) where: Base-Base interactions energy: -631.510 where: short stacking energy: -285.061 Base-Backbone interact. energy: -0.782 local terms energy: -368.454564 where: bonds (distance) C4'-P energy: -77.344 bonds (distance) P-C4' energy: -77.303 flat angles C4'-P-C4' energy: -79.322 flat angles P-C4'-P energy: -57.141 tors. eta vs tors. theta energy: -77.345 Dist. restrs. and SS energy: 3.837 (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: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -991.325096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.325096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.388719 (E_RNA) where: Base-Base interactions energy: -641.394 where: short stacking energy: -286.518 Base-Backbone interact. energy: -0.353 local terms energy: -351.641803 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -72.560 flat angles C4'-P-C4' energy: -88.659 flat angles P-C4'-P energy: -61.732 tors. eta vs tors. theta energy: -81.101 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -965.498592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.498592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.999646 (E_RNA) where: Base-Base interactions energy: -643.735 where: short stacking energy: -274.586 Base-Backbone interact. energy: -1.872 local terms energy: -322.392580 where: bonds (distance) C4'-P energy: -67.809 bonds (distance) P-C4' energy: -74.408 flat angles C4'-P-C4' energy: -70.223 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -72.621 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -910.809928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.809928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.447467 (E_RNA) where: Base-Base interactions energy: -592.390 where: short stacking energy: -260.623 Base-Backbone interact. energy: -1.588 local terms energy: -321.469382 where: bonds (distance) C4'-P energy: -81.662 bonds (distance) P-C4' energy: -58.619 flat angles C4'-P-C4' energy: -82.580 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -61.511 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1521.927235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.927235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.184081 (E_RNA) where: Base-Base interactions energy: -1055.240 where: short stacking energy: -445.307 Base-Backbone interact. energy: -1.494 local terms energy: -470.449523 where: bonds (distance) C4'-P energy: -79.772 bonds (distance) P-C4' energy: -86.918 flat angles C4'-P-C4' energy: -101.494 flat angles P-C4'-P energy: -62.823 tors. eta vs tors. theta energy: -139.442 Dist. restrs. and SS energy: 5.257 (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: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1472.242165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.242165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.505992 (E_RNA) where: Base-Base interactions energy: -1016.097 where: short stacking energy: -411.575 Base-Backbone interact. energy: -1.990 local terms energy: -458.418726 where: bonds (distance) C4'-P energy: -86.180 bonds (distance) P-C4' energy: -82.036 flat angles C4'-P-C4' energy: -94.463 flat angles P-C4'-P energy: -64.993 tors. eta vs tors. theta energy: -130.747 Dist. restrs. and SS energy: 4.264 (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: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1331.197095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.197095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.805544 (E_RNA) where: Base-Base interactions energy: -898.051 where: short stacking energy: -400.714 Base-Backbone interact. energy: 0.008 local terms energy: -433.762782 where: bonds (distance) C4'-P energy: -78.853 bonds (distance) P-C4' energy: -83.554 flat angles C4'-P-C4' energy: -86.614 flat angles P-C4'-P energy: -60.127 tors. eta vs tors. theta energy: -124.615 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1249.012890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.012890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.981213 (E_RNA) where: Base-Base interactions energy: -829.395 where: short stacking energy: -373.083 Base-Backbone interact. energy: 0.803 local terms energy: -421.388936 where: bonds (distance) C4'-P energy: -78.069 bonds (distance) P-C4' energy: -74.152 flat angles C4'-P-C4' energy: -88.736 flat angles P-C4'-P energy: -68.330 tors. eta vs tors. theta energy: -112.101 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1176.653122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.653122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.393225 (E_RNA) where: Base-Base interactions energy: -784.516 where: short stacking energy: -315.160 Base-Backbone interact. energy: -0.191 local terms energy: -394.686074 where: bonds (distance) C4'-P energy: -76.590 bonds (distance) P-C4' energy: -82.272 flat angles C4'-P-C4' energy: -78.355 flat angles P-C4'-P energy: -57.099 tors. eta vs tors. theta energy: -100.370 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: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1074.045047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.045047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.477331 (E_RNA) where: Base-Base interactions energy: -723.473 where: short stacking energy: -308.859 Base-Backbone interact. energy: -2.039 local terms energy: -350.964571 where: bonds (distance) C4'-P energy: -73.749 bonds (distance) P-C4' energy: -82.034 flat angles C4'-P-C4' energy: -78.333 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -75.109 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1009.441941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.441941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.695819 (E_RNA) where: Base-Base interactions energy: -655.048 where: short stacking energy: -305.635 Base-Backbone interact. energy: -0.406 local terms energy: -355.241056 where: bonds (distance) C4'-P energy: -71.840 bonds (distance) P-C4' energy: -70.097 flat angles C4'-P-C4' energy: -64.730 flat angles P-C4'-P energy: -60.145 tors. eta vs tors. theta energy: -88.429 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -975.953651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.953651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.474218 (E_RNA) where: Base-Base interactions energy: -620.443 where: short stacking energy: -276.599 Base-Backbone interact. energy: 2.124 local terms energy: -359.155666 where: bonds (distance) C4'-P energy: -67.220 bonds (distance) P-C4' energy: -68.903 flat angles C4'-P-C4' energy: -77.179 flat angles P-C4'-P energy: -61.956 tors. eta vs tors. theta energy: -83.898 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -973.175279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.175279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.972112 (E_RNA) where: Base-Base interactions energy: -633.982 where: short stacking energy: -262.884 Base-Backbone interact. energy: -3.370 local terms energy: -336.620666 where: bonds (distance) C4'-P energy: -63.211 bonds (distance) P-C4' energy: -73.070 flat angles C4'-P-C4' energy: -80.949 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -76.153 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: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -899.699658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.699658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.628168 (E_RNA) where: Base-Base interactions energy: -620.861 where: short stacking energy: -264.660 Base-Backbone interact. energy: -2.359 local terms energy: -277.408206 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -66.413 flat angles C4'-P-C4' energy: -65.248 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -63.068 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: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1539.420862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.420862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.110297 (E_RNA) where: Base-Base interactions energy: -1056.063 where: short stacking energy: -438.903 Base-Backbone interact. energy: -1.561 local terms energy: -486.486795 where: bonds (distance) C4'-P energy: -88.263 bonds (distance) P-C4' energy: -85.864 flat angles C4'-P-C4' energy: -110.838 flat angles P-C4'-P energy: -58.485 tors. eta vs tors. theta energy: -143.037 Dist. restrs. and SS energy: 4.689 (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: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1481.366866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.366866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.001798 (E_RNA) where: Base-Base interactions energy: -1036.134 where: short stacking energy: -427.750 Base-Backbone interact. energy: -1.495 local terms energy: -449.373215 where: bonds (distance) C4'-P energy: -75.093 bonds (distance) P-C4' energy: -78.092 flat angles C4'-P-C4' energy: -92.843 flat angles P-C4'-P energy: -74.387 tors. eta vs tors. theta energy: -128.959 Dist. restrs. and SS energy: 5.635 (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: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1344.503125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.503125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.006270 (E_RNA) where: Base-Base interactions energy: -918.885 where: short stacking energy: -404.416 Base-Backbone interact. energy: -0.426 local terms energy: -425.694543 where: bonds (distance) C4'-P energy: -77.282 bonds (distance) P-C4' energy: -76.029 flat angles C4'-P-C4' energy: -95.052 flat angles P-C4'-P energy: -57.985 tors. eta vs tors. theta energy: -119.348 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: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1248.363231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.363231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.554483 (E_RNA) where: Base-Base interactions energy: -831.906 where: short stacking energy: -365.169 Base-Backbone interact. energy: 1.361 local terms energy: -419.009144 where: bonds (distance) C4'-P energy: -83.563 bonds (distance) P-C4' energy: -85.009 flat angles C4'-P-C4' energy: -92.609 flat angles P-C4'-P energy: -52.779 tors. eta vs tors. theta energy: -105.050 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1190.956619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.956619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.635292 (E_RNA) where: Base-Base interactions energy: -779.532 where: short stacking energy: -335.257 Base-Backbone interact. energy: 1.634 local terms energy: -413.738060 where: bonds (distance) C4'-P energy: -83.407 bonds (distance) P-C4' energy: -74.590 flat angles C4'-P-C4' energy: -95.272 flat angles P-C4'-P energy: -61.800 tors. eta vs tors. theta energy: -98.669 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1011.844809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.844809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.226774 (E_RNA) where: Base-Base interactions energy: -643.693 where: short stacking energy: -310.896 Base-Backbone interact. energy: -0.435 local terms energy: -368.098167 where: bonds (distance) C4'-P energy: -74.748 bonds (distance) P-C4' energy: -72.456 flat angles C4'-P-C4' energy: -75.552 flat angles P-C4'-P energy: -60.290 tors. eta vs tors. theta energy: -85.052 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: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1029.791379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.791379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.009937 (E_RNA) where: Base-Base interactions energy: -681.942 where: short stacking energy: -294.309 Base-Backbone interact. energy: 0.851 local terms energy: -350.918447 where: bonds (distance) C4'-P energy: -76.482 bonds (distance) P-C4' energy: -67.038 flat angles C4'-P-C4' energy: -84.476 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -74.620 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -979.396409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.396409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.902419 (E_RNA) where: Base-Base interactions energy: -625.135 where: short stacking energy: -282.597 Base-Backbone interact. energy: -2.855 local terms energy: -354.913049 where: bonds (distance) C4'-P energy: -70.920 bonds (distance) P-C4' energy: -80.760 flat angles C4'-P-C4' energy: -66.377 flat angles P-C4'-P energy: -51.948 tors. eta vs tors. theta energy: -84.908 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -936.958851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.958851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.996048 (E_RNA) where: Base-Base interactions energy: -625.148 where: short stacking energy: -272.770 Base-Backbone interact. energy: -1.695 local terms energy: -311.153087 where: bonds (distance) C4'-P energy: -65.736 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -74.833 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -67.728 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -895.922664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.922664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.508605 (E_RNA) where: Base-Base interactions energy: -603.351 where: short stacking energy: -250.764 Base-Backbone interact. energy: -1.511 local terms energy: -293.646481 where: bonds (distance) C4'-P energy: -66.383 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -73.992 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -63.876 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1537.305181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.305181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.169015 (E_RNA) where: Base-Base interactions energy: -1043.650 where: short stacking energy: -434.453 Base-Backbone interact. energy: -1.654 local terms energy: -496.864423 where: bonds (distance) C4'-P energy: -90.336 bonds (distance) P-C4' energy: -91.103 flat angles C4'-P-C4' energy: -107.413 flat angles P-C4'-P energy: -67.778 tors. eta vs tors. theta energy: -140.234 Dist. restrs. and SS energy: 4.864 (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: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1462.445564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.445564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.004248 (E_RNA) where: Base-Base interactions energy: -992.307 where: short stacking energy: -413.196 Base-Backbone interact. energy: 0.068 local terms energy: -472.764317 where: bonds (distance) C4'-P energy: -87.573 bonds (distance) P-C4' energy: -89.283 flat angles C4'-P-C4' energy: -94.044 flat angles P-C4'-P energy: -65.253 tors. eta vs tors. theta energy: -136.611 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1320.679077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.679077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.060651 (E_RNA) where: Base-Base interactions energy: -890.454 where: short stacking energy: -373.189 Base-Backbone interact. energy: -1.956 local terms energy: -428.650439 where: bonds (distance) C4'-P energy: -80.806 bonds (distance) P-C4' energy: -85.286 flat angles C4'-P-C4' energy: -98.087 flat angles P-C4'-P energy: -53.490 tors. eta vs tors. theta energy: -110.981 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: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1242.086669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.086669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.466249 (E_RNA) where: Base-Base interactions energy: -824.763 where: short stacking energy: -383.018 Base-Backbone interact. energy: 2.019 local terms energy: -419.722636 where: bonds (distance) C4'-P energy: -63.175 bonds (distance) P-C4' energy: -85.990 flat angles C4'-P-C4' energy: -92.636 flat angles P-C4'-P energy: -66.373 tors. eta vs tors. theta energy: -111.549 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: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1175.894148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.894148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.289393 (E_RNA) where: Base-Base interactions energy: -765.325 where: short stacking energy: -346.854 Base-Backbone interact. energy: 8.311 local terms energy: -419.275332 where: bonds (distance) C4'-P energy: -74.275 bonds (distance) P-C4' energy: -87.383 flat angles C4'-P-C4' energy: -100.506 flat angles P-C4'-P energy: -54.014 tors. eta vs tors. theta energy: -103.097 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: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1016.830797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.830797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.514851 (E_RNA) where: Base-Base interactions energy: -667.173 where: short stacking energy: -306.553 Base-Backbone interact. energy: 1.674 local terms energy: -353.015401 where: bonds (distance) C4'-P energy: -75.250 bonds (distance) P-C4' energy: -70.555 flat angles C4'-P-C4' energy: -82.665 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -85.924 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1024.971072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.971072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.637390 (E_RNA) where: Base-Base interactions energy: -666.918 where: short stacking energy: -309.386 Base-Backbone interact. energy: 1.964 local terms energy: -360.683933 where: bonds (distance) C4'-P energy: -69.921 bonds (distance) P-C4' energy: -73.736 flat angles C4'-P-C4' energy: -75.811 flat angles P-C4'-P energy: -62.587 tors. eta vs tors. theta energy: -78.629 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: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -964.381017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.381017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.738887 (E_RNA) where: Base-Base interactions energy: -627.132 where: short stacking energy: -283.135 Base-Backbone interact. energy: 1.333 local terms energy: -341.940104 where: bonds (distance) C4'-P energy: -81.493 bonds (distance) P-C4' energy: -82.174 flat angles C4'-P-C4' energy: -78.873 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -71.249 Dist. restrs. and SS energy: 3.358 (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: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -983.333225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.333225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.703815 (E_RNA) where: Base-Base interactions energy: -640.143 where: short stacking energy: -291.442 Base-Backbone interact. energy: 1.222 local terms energy: -344.782763 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -86.769 flat angles C4'-P-C4' energy: -69.533 flat angles P-C4'-P energy: -60.197 tors. eta vs tors. theta energy: -77.216 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: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -891.504618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.504618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.644123 (E_RNA) where: Base-Base interactions energy: -583.473 where: short stacking energy: -235.729 Base-Backbone interact. energy: -1.700 local terms energy: -309.471272 where: bonds (distance) C4'-P energy: -66.275 bonds (distance) P-C4' energy: -65.880 flat angles C4'-P-C4' energy: -77.867 flat angles P-C4'-P energy: -50.865 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1528.311816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.311816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.016886 (E_RNA) where: Base-Base interactions energy: -1056.758 where: short stacking energy: -431.051 Base-Backbone interact. energy: -3.162 local terms energy: -473.097389 where: bonds (distance) C4'-P energy: -85.887 bonds (distance) P-C4' energy: -81.440 flat angles C4'-P-C4' energy: -104.880 flat angles P-C4'-P energy: -60.498 tors. eta vs tors. theta energy: -140.392 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: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1483.492435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.492435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.715154 (E_RNA) where: Base-Base interactions energy: -1012.158 where: short stacking energy: -429.468 Base-Backbone interact. energy: -0.572 local terms energy: -474.985542 where: bonds (distance) C4'-P energy: -88.343 bonds (distance) P-C4' energy: -85.329 flat angles C4'-P-C4' energy: -94.331 flat angles P-C4'-P energy: -68.431 tors. eta vs tors. theta energy: -138.552 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: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1323.414363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.414363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.297455 (E_RNA) where: Base-Base interactions energy: -881.494 where: short stacking energy: -374.613 Base-Backbone interact. energy: -0.585 local terms energy: -442.218258 where: bonds (distance) C4'-P energy: -82.446 bonds (distance) P-C4' energy: -89.040 flat angles C4'-P-C4' energy: -94.451 flat angles P-C4'-P energy: -73.563 tors. eta vs tors. theta energy: -102.718 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: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1265.951187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.951187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.800303 (E_RNA) where: Base-Base interactions energy: -850.705 where: short stacking energy: -361.286 Base-Backbone interact. energy: -0.374 local terms energy: -417.720689 where: bonds (distance) C4'-P energy: -78.271 bonds (distance) P-C4' energy: -80.853 flat angles C4'-P-C4' energy: -92.646 flat angles P-C4'-P energy: -62.125 tors. eta vs tors. theta energy: -103.827 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1187.912330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.912330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.129383 (E_RNA) where: Base-Base interactions energy: -793.893 where: short stacking energy: -359.355 Base-Backbone interact. energy: 3.559 local terms energy: -398.794666 where: bonds (distance) C4'-P energy: -71.305 bonds (distance) P-C4' energy: -80.584 flat angles C4'-P-C4' energy: -91.221 flat angles P-C4'-P energy: -54.873 tors. eta vs tors. theta energy: -100.811 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1013.482491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.482491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.975906 (E_RNA) where: Base-Base interactions energy: -649.797 where: short stacking energy: -295.597 Base-Backbone interact. energy: -2.513 local terms energy: -362.665171 where: bonds (distance) C4'-P energy: -65.587 bonds (distance) P-C4' energy: -87.077 flat angles C4'-P-C4' energy: -84.638 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -81.489 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: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1013.782430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.782430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.749428 (E_RNA) where: Base-Base interactions energy: -652.726 where: short stacking energy: -290.957 Base-Backbone interact. energy: -1.775 local terms energy: -361.247955 where: bonds (distance) C4'-P energy: -77.022 bonds (distance) P-C4' energy: -73.679 flat angles C4'-P-C4' energy: -86.576 flat angles P-C4'-P energy: -54.315 tors. eta vs tors. theta energy: -69.657 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: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -966.455906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.455906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.792551 (E_RNA) where: Base-Base interactions energy: -629.014 where: short stacking energy: -283.464 Base-Backbone interact. energy: -0.556 local terms energy: -341.222006 where: bonds (distance) C4'-P energy: -69.241 bonds (distance) P-C4' energy: -75.041 flat angles C4'-P-C4' energy: -75.479 flat angles P-C4'-P energy: -49.952 tors. eta vs tors. theta energy: -71.509 Dist. restrs. and SS energy: 4.337 (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: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -937.152849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.152849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.529183 (E_RNA) where: Base-Base interactions energy: -619.714 where: short stacking energy: -281.274 Base-Backbone interact. energy: 0.804 local terms energy: -319.619827 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -74.730 flat angles C4'-P-C4' energy: -68.041 flat angles P-C4'-P energy: -48.658 tors. eta vs tors. theta energy: -73.685 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -840.711510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.711510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.401649 (E_RNA) where: Base-Base interactions energy: -552.020 where: short stacking energy: -260.546 Base-Backbone interact. energy: -1.699 local terms energy: -288.682747 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -61.389 flat angles C4'-P-C4' energy: -64.736 flat angles P-C4'-P energy: -48.470 tors. eta vs tors. theta energy: -63.005 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1526.598969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.598969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.391478 (E_RNA) where: Base-Base interactions energy: -1060.490 where: short stacking energy: -420.849 Base-Backbone interact. energy: -2.196 local terms energy: -468.705453 where: bonds (distance) C4'-P energy: -78.366 bonds (distance) P-C4' energy: -85.448 flat angles C4'-P-C4' energy: -95.833 flat angles P-C4'-P energy: -75.302 tors. eta vs tors. theta energy: -133.756 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1470.501027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.501027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.321222 (E_RNA) where: Base-Base interactions energy: -1022.879 where: short stacking energy: -431.728 Base-Backbone interact. energy: -1.346 local terms energy: -453.096383 where: bonds (distance) C4'-P energy: -83.612 bonds (distance) P-C4' energy: -92.634 flat angles C4'-P-C4' energy: -85.055 flat angles P-C4'-P energy: -58.593 tors. eta vs tors. theta energy: -133.202 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1362.197671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.197671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.933748 (E_RNA) where: Base-Base interactions energy: -926.718 where: short stacking energy: -404.515 Base-Backbone interact. energy: -1.032 local terms energy: -435.184339 where: bonds (distance) C4'-P energy: -78.677 bonds (distance) P-C4' energy: -77.503 flat angles C4'-P-C4' energy: -89.512 flat angles P-C4'-P energy: -67.512 tors. eta vs tors. theta energy: -121.980 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: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1255.031086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.031086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.151842 (E_RNA) where: Base-Base interactions energy: -835.368 where: short stacking energy: -385.199 Base-Backbone interact. energy: -2.613 local terms energy: -419.170953 where: bonds (distance) C4'-P energy: -73.961 bonds (distance) P-C4' energy: -77.654 flat angles C4'-P-C4' energy: -99.802 flat angles P-C4'-P energy: -59.467 tors. eta vs tors. theta energy: -108.288 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1180.671184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.671184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.427967 (E_RNA) where: Base-Base interactions energy: -765.278 where: short stacking energy: -345.416 Base-Backbone interact. energy: 0.395 local terms energy: -418.545014 where: bonds (distance) C4'-P energy: -87.499 bonds (distance) P-C4' energy: -82.687 flat angles C4'-P-C4' energy: -84.246 flat angles P-C4'-P energy: -55.539 tors. eta vs tors. theta energy: -108.575 Dist. restrs. and SS energy: 2.757 (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: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1027.885803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.885803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.153010 (E_RNA) where: Base-Base interactions energy: -657.314 where: short stacking energy: -276.836 Base-Backbone interact. energy: -2.622 local terms energy: -369.216718 where: bonds (distance) C4'-P energy: -72.209 bonds (distance) P-C4' energy: -81.957 flat angles C4'-P-C4' energy: -90.752 flat angles P-C4'-P energy: -58.183 tors. eta vs tors. theta energy: -66.115 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: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1016.344242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.344242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.749821 (E_RNA) where: Base-Base interactions energy: -659.368 where: short stacking energy: -299.826 Base-Backbone interact. energy: 3.924 local terms energy: -362.305527 where: bonds (distance) C4'-P energy: -77.265 bonds (distance) P-C4' energy: -77.000 flat angles C4'-P-C4' energy: -83.498 flat angles P-C4'-P energy: -46.688 tors. eta vs tors. theta energy: -77.855 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -973.334749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.334749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.519676 (E_RNA) where: Base-Base interactions energy: -624.936 where: short stacking energy: -259.697 Base-Backbone interact. energy: -0.643 local terms energy: -350.941220 where: bonds (distance) C4'-P energy: -80.636 bonds (distance) P-C4' energy: -69.969 flat angles C4'-P-C4' energy: -73.372 flat angles P-C4'-P energy: -52.831 tors. eta vs tors. theta energy: -74.134 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -871.980997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.980997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.728263 (E_RNA) where: Base-Base interactions energy: -548.574 where: short stacking energy: -248.131 Base-Backbone interact. energy: -1.298 local terms energy: -325.857230 where: bonds (distance) C4'-P energy: -72.561 bonds (distance) P-C4' energy: -74.154 flat angles C4'-P-C4' energy: -71.761 flat angles P-C4'-P energy: -58.580 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 3.747 (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: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -907.274271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.274271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.014051 (E_RNA) where: Base-Base interactions energy: -573.532 where: short stacking energy: -245.240 Base-Backbone interact. energy: 0.281 local terms energy: -339.762568 where: bonds (distance) C4'-P energy: -72.082 bonds (distance) P-C4' energy: -84.530 flat angles C4'-P-C4' energy: -69.500 flat angles P-C4'-P energy: -53.057 tors. eta vs tors. theta energy: -60.594 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1508.425521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.425521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.908601 (E_RNA) where: Base-Base interactions energy: -1043.528 where: short stacking energy: -422.107 Base-Backbone interact. energy: -0.508 local terms energy: -470.871920 where: bonds (distance) C4'-P energy: -89.934 bonds (distance) P-C4' energy: -78.768 flat angles C4'-P-C4' energy: -102.907 flat angles P-C4'-P energy: -63.601 tors. eta vs tors. theta energy: -135.663 Dist. restrs. and SS energy: 6.483 (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: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1478.165703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.165703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.273012 (E_RNA) where: Base-Base interactions energy: -1025.392 where: short stacking energy: -416.292 Base-Backbone interact. energy: -2.888 local terms energy: -456.992697 where: bonds (distance) C4'-P energy: -82.467 bonds (distance) P-C4' energy: -80.127 flat angles C4'-P-C4' energy: -91.910 flat angles P-C4'-P energy: -71.377 tors. eta vs tors. theta energy: -131.113 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1356.733994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.733994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.089937 (E_RNA) where: Base-Base interactions energy: -908.187 where: short stacking energy: -406.299 Base-Backbone interact. energy: -0.097 local terms energy: -449.806044 where: bonds (distance) C4'-P energy: -77.323 bonds (distance) P-C4' energy: -88.656 flat angles C4'-P-C4' energy: -97.320 flat angles P-C4'-P energy: -59.466 tors. eta vs tors. theta energy: -127.042 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: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1245.737215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.737215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.848228 (E_RNA) where: Base-Base interactions energy: -812.657 where: short stacking energy: -361.890 Base-Backbone interact. energy: -0.434 local terms energy: -434.757192 where: bonds (distance) C4'-P energy: -84.801 bonds (distance) P-C4' energy: -76.605 flat angles C4'-P-C4' energy: -101.537 flat angles P-C4'-P energy: -61.367 tors. eta vs tors. theta energy: -110.447 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1195.859569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.859569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.586724 (E_RNA) where: Base-Base interactions energy: -819.832 where: short stacking energy: -328.043 Base-Backbone interact. energy: -1.162 local terms energy: -375.592650 where: bonds (distance) C4'-P energy: -66.700 bonds (distance) P-C4' energy: -83.535 flat angles C4'-P-C4' energy: -88.301 flat angles P-C4'-P energy: -48.389 tors. eta vs tors. theta energy: -88.668 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1044.881012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.881012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.659179 (E_RNA) where: Base-Base interactions energy: -664.684 where: short stacking energy: -319.113 Base-Backbone interact. energy: 1.161 local terms energy: -383.136185 where: bonds (distance) C4'-P energy: -81.816 bonds (distance) P-C4' energy: -75.545 flat angles C4'-P-C4' energy: -87.180 flat angles P-C4'-P energy: -53.134 tors. eta vs tors. theta energy: -85.461 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: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -981.107530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.107530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.192856 (E_RNA) where: Base-Base interactions energy: -611.702 where: short stacking energy: -289.288 Base-Backbone interact. energy: -1.051 local terms energy: -370.439757 where: bonds (distance) C4'-P energy: -76.962 bonds (distance) P-C4' energy: -84.536 flat angles C4'-P-C4' energy: -77.301 flat angles P-C4'-P energy: -61.059 tors. eta vs tors. theta energy: -70.581 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -989.873001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.873001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.472710 (E_RNA) where: Base-Base interactions energy: -652.702 where: short stacking energy: -289.688 Base-Backbone interact. energy: -2.731 local terms energy: -335.039717 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -73.327 flat angles C4'-P-C4' energy: -68.472 flat angles P-C4'-P energy: -59.214 tors. eta vs tors. theta energy: -76.743 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -924.265351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.265351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.018639 (E_RNA) where: Base-Base interactions energy: -599.570 where: short stacking energy: -269.478 Base-Backbone interact. energy: -1.680 local terms energy: -323.769056 where: bonds (distance) C4'-P energy: -66.557 bonds (distance) P-C4' energy: -68.393 flat angles C4'-P-C4' energy: -76.109 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -68.115 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -888.718957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.718957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.220324 (E_RNA) where: Base-Base interactions energy: -578.589 where: short stacking energy: -263.157 Base-Backbone interact. energy: -0.807 local terms energy: -310.823837 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -72.822 flat angles C4'-P-C4' energy: -71.409 flat angles P-C4'-P energy: -41.708 tors. eta vs tors. theta energy: -65.534 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: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1534.103322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.103322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.638545 (E_RNA) where: Base-Base interactions energy: -1071.940 where: short stacking energy: -456.426 Base-Backbone interact. energy: -1.222 local terms energy: -471.476691 where: bonds (distance) C4'-P energy: -81.095 bonds (distance) P-C4' energy: -89.868 flat angles C4'-P-C4' energy: -98.079 flat angles P-C4'-P energy: -56.136 tors. eta vs tors. theta energy: -146.299 Dist. restrs. and SS energy: 10.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1478.088456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.088456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.620555 (E_RNA) where: Base-Base interactions energy: -1003.958 where: short stacking energy: -427.522 Base-Backbone interact. energy: -0.863 local terms energy: -478.799591 where: bonds (distance) C4'-P energy: -85.141 bonds (distance) P-C4' energy: -82.946 flat angles C4'-P-C4' energy: -99.832 flat angles P-C4'-P energy: -70.528 tors. eta vs tors. theta energy: -140.352 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1363.686738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.686738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.082046 (E_RNA) where: Base-Base interactions energy: -934.281 where: short stacking energy: -397.828 Base-Backbone interact. energy: -0.050 local terms energy: -430.751761 where: bonds (distance) C4'-P energy: -71.245 bonds (distance) P-C4' energy: -75.126 flat angles C4'-P-C4' energy: -100.753 flat angles P-C4'-P energy: -62.414 tors. eta vs tors. theta energy: -121.214 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: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1228.230169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.230169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.545519 (E_RNA) where: Base-Base interactions energy: -819.288 where: short stacking energy: -365.396 Base-Backbone interact. energy: -1.924 local terms energy: -407.332775 where: bonds (distance) C4'-P energy: -72.286 bonds (distance) P-C4' energy: -83.214 flat angles C4'-P-C4' energy: -89.034 flat angles P-C4'-P energy: -56.333 tors. eta vs tors. theta energy: -106.467 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1168.336590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.336590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.522625 (E_RNA) where: Base-Base interactions energy: -771.877 where: short stacking energy: -311.791 Base-Backbone interact. energy: -2.402 local terms energy: -396.243276 where: bonds (distance) C4'-P energy: -78.129 bonds (distance) P-C4' energy: -80.568 flat angles C4'-P-C4' energy: -95.420 flat angles P-C4'-P energy: -53.225 tors. eta vs tors. theta energy: -88.900 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: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1035.822719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.822719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.298440 (E_RNA) where: Base-Base interactions energy: -674.889 where: short stacking energy: -304.319 Base-Backbone interact. energy: 1.101 local terms energy: -367.510292 where: bonds (distance) C4'-P energy: -71.598 bonds (distance) P-C4' energy: -78.807 flat angles C4'-P-C4' energy: -77.150 flat angles P-C4'-P energy: -60.205 tors. eta vs tors. theta energy: -79.750 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1034.014537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.014537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.912211 (E_RNA) where: Base-Base interactions energy: -685.288 where: short stacking energy: -287.050 Base-Backbone interact. energy: -1.232 local terms energy: -349.391748 where: bonds (distance) C4'-P energy: -77.549 bonds (distance) P-C4' energy: -81.534 flat angles C4'-P-C4' energy: -73.316 flat angles P-C4'-P energy: -47.184 tors. eta vs tors. theta energy: -69.808 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -966.725708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.725708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.910245 (E_RNA) where: Base-Base interactions energy: -635.577 where: short stacking energy: -289.244 Base-Backbone interact. energy: 0.263 local terms energy: -333.595811 where: bonds (distance) C4'-P energy: -81.279 bonds (distance) P-C4' energy: -58.453 flat angles C4'-P-C4' energy: -79.827 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -65.595 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -911.846665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.846665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.656692 (E_RNA) where: Base-Base interactions energy: -572.923 where: short stacking energy: -245.722 Base-Backbone interact. energy: 1.004 local terms energy: -343.737210 where: bonds (distance) C4'-P energy: -70.193 bonds (distance) P-C4' energy: -77.927 flat angles C4'-P-C4' energy: -84.085 flat angles P-C4'-P energy: -56.525 tors. eta vs tors. theta energy: -55.007 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -829.302977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.302977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.968510 (E_RNA) where: Base-Base interactions energy: -520.588 where: short stacking energy: -201.220 Base-Backbone interact. energy: -1.484 local terms energy: -309.896749 where: bonds (distance) C4'-P energy: -68.639 bonds (distance) P-C4' energy: -74.977 flat angles C4'-P-C4' energy: -65.108 flat angles P-C4'-P energy: -52.801 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1531.575582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.575582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.373559 (E_RNA) where: Base-Base interactions energy: -1062.302 where: short stacking energy: -446.703 Base-Backbone interact. energy: -1.532 local terms energy: -471.539389 where: bonds (distance) C4'-P energy: -72.066 bonds (distance) P-C4' energy: -93.282 flat angles C4'-P-C4' energy: -99.143 flat angles P-C4'-P energy: -67.256 tors. eta vs tors. theta energy: -139.793 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1483.658466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.658466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.194143 (E_RNA) where: Base-Base interactions energy: -1021.768 where: short stacking energy: -422.660 Base-Backbone interact. energy: 0.629 local terms energy: -467.055861 where: bonds (distance) C4'-P energy: -73.695 bonds (distance) P-C4' energy: -89.590 flat angles C4'-P-C4' energy: -97.982 flat angles P-C4'-P energy: -72.564 tors. eta vs tors. theta energy: -133.225 Dist. restrs. and SS energy: 4.536 (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: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1392.360473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.360473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.836606 (E_RNA) where: Base-Base interactions energy: -946.960 where: short stacking energy: -411.148 Base-Backbone interact. energy: -1.691 local terms energy: -444.185649 where: bonds (distance) C4'-P energy: -75.619 bonds (distance) P-C4' energy: -83.654 flat angles C4'-P-C4' energy: -98.767 flat angles P-C4'-P energy: -66.407 tors. eta vs tors. theta energy: -119.738 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: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1249.086868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.086868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.646978 (E_RNA) where: Base-Base interactions energy: -832.803 where: short stacking energy: -377.148 Base-Backbone interact. energy: -1.923 local terms energy: -414.920451 where: bonds (distance) C4'-P energy: -76.956 bonds (distance) P-C4' energy: -75.273 flat angles C4'-P-C4' energy: -83.386 flat angles P-C4'-P energy: -63.231 tors. eta vs tors. theta energy: -116.074 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: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1176.236405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.236405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.246300 (E_RNA) where: Base-Base interactions energy: -772.316 where: short stacking energy: -314.583 Base-Backbone interact. energy: 0.114 local terms energy: -405.044298 where: bonds (distance) C4'-P energy: -80.793 bonds (distance) P-C4' energy: -81.667 flat angles C4'-P-C4' energy: -82.836 flat angles P-C4'-P energy: -61.785 tors. eta vs tors. theta energy: -97.963 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1050.362952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.362952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.486672 (E_RNA) where: Base-Base interactions energy: -683.711 where: short stacking energy: -317.340 Base-Backbone interact. energy: -1.533 local terms energy: -366.242620 where: bonds (distance) C4'-P energy: -66.569 bonds (distance) P-C4' energy: -84.299 flat angles C4'-P-C4' energy: -78.001 flat angles P-C4'-P energy: -47.198 tors. eta vs tors. theta energy: -90.175 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -996.726402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.726402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.086458 (E_RNA) where: Base-Base interactions energy: -663.988 where: short stacking energy: -281.581 Base-Backbone interact. energy: 1.956 local terms energy: -336.054796 where: bonds (distance) C4'-P energy: -83.826 bonds (distance) P-C4' energy: -58.512 flat angles C4'-P-C4' energy: -78.903 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -70.931 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: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -961.678806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.678806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.132298 (E_RNA) where: Base-Base interactions energy: -621.210 where: short stacking energy: -264.561 Base-Backbone interact. energy: 4.672 local terms energy: -345.594431 where: bonds (distance) C4'-P energy: -68.096 bonds (distance) P-C4' energy: -78.796 flat angles C4'-P-C4' energy: -81.352 flat angles P-C4'-P energy: -47.616 tors. eta vs tors. theta energy: -69.735 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: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -898.163928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.163928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.572927 (E_RNA) where: Base-Base interactions energy: -583.238 where: short stacking energy: -265.126 Base-Backbone interact. energy: -2.382 local terms energy: -317.953261 where: bonds (distance) C4'-P energy: -71.964 bonds (distance) P-C4' energy: -69.406 flat angles C4'-P-C4' energy: -70.615 flat angles P-C4'-P energy: -42.711 tors. eta vs tors. theta energy: -63.256 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: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -892.007536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.007536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.326053 (E_RNA) where: Base-Base interactions energy: -583.630 where: short stacking energy: -276.190 Base-Backbone interact. energy: 0.117 local terms energy: -310.812625 where: bonds (distance) C4'-P energy: -78.926 bonds (distance) P-C4' energy: -65.429 flat angles C4'-P-C4' energy: -66.973 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -67.747 Dist. restrs. and SS energy: 2.319 (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: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1521.385330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.385330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.723264 (E_RNA) where: Base-Base interactions energy: -1053.545 where: short stacking energy: -429.981 Base-Backbone interact. energy: -0.149 local terms energy: -474.029609 where: bonds (distance) C4'-P energy: -79.996 bonds (distance) P-C4' energy: -92.842 flat angles C4'-P-C4' energy: -92.519 flat angles P-C4'-P energy: -64.866 tors. eta vs tors. theta energy: -143.807 Dist. restrs. and SS energy: 6.338 (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: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1511.625029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.625029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.175307 (E_RNA) where: Base-Base interactions energy: -1046.432 where: short stacking energy: -434.357 Base-Backbone interact. energy: 0.559 local terms energy: -471.301818 where: bonds (distance) C4'-P energy: -69.127 bonds (distance) P-C4' energy: -95.899 flat angles C4'-P-C4' energy: -95.144 flat angles P-C4'-P energy: -66.774 tors. eta vs tors. theta energy: -144.357 Dist. restrs. and SS energy: 5.550 (S_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: 180 Temperature: 1.000000 Total energy: -1352.880154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.880154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.588359 (E_RNA) where: Base-Base interactions energy: -909.858 where: short stacking energy: -408.413 Base-Backbone interact. energy: -1.526 local terms energy: -442.204486 where: bonds (distance) C4'-P energy: -80.576 bonds (distance) P-C4' energy: -80.078 flat angles C4'-P-C4' energy: -96.093 flat angles P-C4'-P energy: -59.655 tors. eta vs tors. theta energy: -125.802 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: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1265.568507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.568507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.106932 (E_RNA) where: Base-Base interactions energy: -842.371 where: short stacking energy: -382.515 Base-Backbone interact. energy: 2.781 local terms energy: -426.517419 where: bonds (distance) C4'-P energy: -74.503 bonds (distance) P-C4' energy: -86.031 flat angles C4'-P-C4' energy: -94.432 flat angles P-C4'-P energy: -62.681 tors. eta vs tors. theta energy: -108.871 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: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1160.169155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.169155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.104359 (E_RNA) where: Base-Base interactions energy: -746.659 where: short stacking energy: -344.556 Base-Backbone interact. energy: -3.547 local terms energy: -411.898535 where: bonds (distance) C4'-P energy: -75.051 bonds (distance) P-C4' energy: -80.532 flat angles C4'-P-C4' energy: -92.814 flat angles P-C4'-P energy: -57.503 tors. eta vs tors. theta energy: -105.998 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: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1061.192892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.192892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.502643 (E_RNA) where: Base-Base interactions energy: -670.770 where: short stacking energy: -307.700 Base-Backbone interact. energy: -1.518 local terms energy: -390.214789 where: bonds (distance) C4'-P energy: -72.758 bonds (distance) P-C4' energy: -80.477 flat angles C4'-P-C4' energy: -91.664 flat angles P-C4'-P energy: -52.562 tors. eta vs tors. theta energy: -92.753 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: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1027.941625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.941625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.606238 (E_RNA) where: Base-Base interactions energy: -681.107 where: short stacking energy: -297.331 Base-Backbone interact. energy: 1.686 local terms energy: -351.185282 where: bonds (distance) C4'-P energy: -75.997 bonds (distance) P-C4' energy: -73.713 flat angles C4'-P-C4' energy: -86.836 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -72.223 Dist. restrs. and SS energy: 2.665 (S_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: 180 Temperature: 1.250000 Total energy: -964.782199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.782199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.409604 (E_RNA) where: Base-Base interactions energy: -622.581 where: short stacking energy: -266.397 Base-Backbone interact. energy: 0.353 local terms energy: -343.181706 where: bonds (distance) C4'-P energy: -76.295 bonds (distance) P-C4' energy: -75.951 flat angles C4'-P-C4' energy: -70.088 flat angles P-C4'-P energy: -52.688 tors. eta vs tors. theta energy: -68.159 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -907.211923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.211923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.453252 (E_RNA) where: Base-Base interactions energy: -588.171 where: short stacking energy: -256.233 Base-Backbone interact. energy: -1.636 local terms energy: -318.646478 where: bonds (distance) C4'-P energy: -76.541 bonds (distance) P-C4' energy: -67.962 flat angles C4'-P-C4' energy: -75.006 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -64.241 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -893.309441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.309441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.768389 (E_RNA) where: Base-Base interactions energy: -589.441 where: short stacking energy: -256.751 Base-Backbone interact. energy: 1.375 local terms energy: -307.701455 where: bonds (distance) C4'-P energy: -67.952 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -77.825 flat angles P-C4'-P energy: -46.809 tors. eta vs tors. theta energy: -58.846 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: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1521.195570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.195570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.123110 (E_RNA) where: Base-Base interactions energy: -1047.624 where: short stacking energy: -440.827 Base-Backbone interact. energy: -2.040 local terms energy: -476.458945 where: bonds (distance) C4'-P energy: -87.360 bonds (distance) P-C4' energy: -88.369 flat angles C4'-P-C4' energy: -97.760 flat angles P-C4'-P energy: -61.622 tors. eta vs tors. theta energy: -141.347 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1500.041859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.041859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.054135 (E_RNA) where: Base-Base interactions energy: -1041.698 where: short stacking energy: -448.959 Base-Backbone interact. energy: -0.765 local terms energy: -461.590970 where: bonds (distance) C4'-P energy: -85.404 bonds (distance) P-C4' energy: -86.972 flat angles C4'-P-C4' energy: -94.176 flat angles P-C4'-P energy: -56.668 tors. eta vs tors. theta energy: -138.371 Dist. restrs. and SS energy: 4.012 (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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1385.844558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.844558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.466614 (E_RNA) where: Base-Base interactions energy: -928.998 where: short stacking energy: -403.853 Base-Backbone interact. energy: -0.716 local terms energy: -456.751817 where: bonds (distance) C4'-P energy: -76.417 bonds (distance) P-C4' energy: -88.428 flat angles C4'-P-C4' energy: -90.810 flat angles P-C4'-P energy: -71.438 tors. eta vs tors. theta energy: -129.657 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: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1257.749450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.749450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.401728 (E_RNA) where: Base-Base interactions energy: -820.431 where: short stacking energy: -361.064 Base-Backbone interact. energy: -1.937 local terms energy: -437.033582 where: bonds (distance) C4'-P energy: -78.921 bonds (distance) P-C4' energy: -91.091 flat angles C4'-P-C4' energy: -96.389 flat angles P-C4'-P energy: -59.304 tors. eta vs tors. theta energy: -111.329 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1178.856959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.856959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.401935 (E_RNA) where: Base-Base interactions energy: -781.354 where: short stacking energy: -336.327 Base-Backbone interact. energy: -2.043 local terms energy: -397.004734 where: bonds (distance) C4'-P energy: -78.018 bonds (distance) P-C4' energy: -73.797 flat angles C4'-P-C4' energy: -94.830 flat angles P-C4'-P energy: -49.099 tors. eta vs tors. theta energy: -101.262 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: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1052.781725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.781725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.432813 (E_RNA) where: Base-Base interactions energy: -669.080 where: short stacking energy: -324.087 Base-Backbone interact. energy: -1.796 local terms energy: -383.557479 where: bonds (distance) C4'-P energy: -83.333 bonds (distance) P-C4' energy: -76.159 flat angles C4'-P-C4' energy: -75.873 flat angles P-C4'-P energy: -60.779 tors. eta vs tors. theta energy: -87.412 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1024.370976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.370976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.444423 (E_RNA) where: Base-Base interactions energy: -674.109 where: short stacking energy: -273.691 Base-Backbone interact. energy: 0.044 local terms energy: -351.379098 where: bonds (distance) C4'-P energy: -73.773 bonds (distance) P-C4' energy: -81.586 flat angles C4'-P-C4' energy: -76.783 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -75.001 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -976.514828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.514828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.125128 (E_RNA) where: Base-Base interactions energy: -635.712 where: short stacking energy: -279.362 Base-Backbone interact. energy: 1.078 local terms energy: -343.492032 where: bonds (distance) C4'-P energy: -72.702 bonds (distance) P-C4' energy: -86.621 flat angles C4'-P-C4' energy: -78.669 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -66.147 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: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -937.208044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.208044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.931011 (E_RNA) where: Base-Base interactions energy: -601.930 where: short stacking energy: -261.326 Base-Backbone interact. energy: 0.525 local terms energy: -337.525731 where: bonds (distance) C4'-P energy: -64.370 bonds (distance) P-C4' energy: -63.939 flat angles C4'-P-C4' energy: -95.949 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -67.362 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -885.779845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.779845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.663871 (E_RNA) where: Base-Base interactions energy: -598.036 where: short stacking energy: -265.132 Base-Backbone interact. energy: -2.348 local terms energy: -289.279978 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -72.433 flat angles C4'-P-C4' energy: -74.402 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -51.111 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: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1524.036530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.036530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.598901 (E_RNA) where: Base-Base interactions energy: -1040.916 where: short stacking energy: -450.371 Base-Backbone interact. energy: -2.177 local terms energy: -488.505506 where: bonds (distance) C4'-P energy: -83.951 bonds (distance) P-C4' energy: -92.794 flat angles C4'-P-C4' energy: -96.713 flat angles P-C4'-P energy: -71.628 tors. eta vs tors. theta energy: -143.418 Dist. restrs. and SS energy: 7.562 (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: 182 Temperature: 0.950000 Total energy: -1455.260516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.260516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.518784 (E_RNA) where: Base-Base interactions energy: -1009.450 where: short stacking energy: -421.071 Base-Backbone interact. energy: 3.069 local terms energy: -456.137803 where: bonds (distance) C4'-P energy: -74.255 bonds (distance) P-C4' energy: -86.057 flat angles C4'-P-C4' energy: -99.116 flat angles P-C4'-P energy: -58.172 tors. eta vs tors. theta energy: -138.537 Dist. restrs. and SS energy: 7.258 (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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1385.810765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.810765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.054402 (E_RNA) where: Base-Base interactions energy: -948.897 where: short stacking energy: -423.392 Base-Backbone interact. energy: 0.449 local terms energy: -437.606105 where: bonds (distance) C4'-P energy: -82.325 bonds (distance) P-C4' energy: -75.809 flat angles C4'-P-C4' energy: -87.568 flat angles P-C4'-P energy: -61.915 tors. eta vs tors. theta energy: -129.989 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: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1259.389992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.389992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.804154 (E_RNA) where: Base-Base interactions energy: -844.604 where: short stacking energy: -369.156 Base-Backbone interact. energy: -0.966 local terms energy: -414.233790 where: bonds (distance) C4'-P energy: -74.650 bonds (distance) P-C4' energy: -81.038 flat angles C4'-P-C4' energy: -85.767 flat angles P-C4'-P energy: -65.170 tors. eta vs tors. theta energy: -107.609 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: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1163.716855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.716855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.453908 (E_RNA) where: Base-Base interactions energy: -761.047 where: short stacking energy: -338.591 Base-Backbone interact. energy: -1.458 local terms energy: -401.948319 where: bonds (distance) C4'-P energy: -69.274 bonds (distance) P-C4' energy: -93.331 flat angles C4'-P-C4' energy: -86.712 flat angles P-C4'-P energy: -58.603 tors. eta vs tors. theta energy: -94.028 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: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1062.861025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.861025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.841355 (E_RNA) where: Base-Base interactions energy: -684.449 where: short stacking energy: -299.354 Base-Backbone interact. energy: 1.235 local terms energy: -381.627309 where: bonds (distance) C4'-P energy: -77.032 bonds (distance) P-C4' energy: -78.278 flat angles C4'-P-C4' energy: -83.352 flat angles P-C4'-P energy: -61.449 tors. eta vs tors. theta energy: -81.517 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1014.648459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.648459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.503789 (E_RNA) where: Base-Base interactions energy: -657.983 where: short stacking energy: -288.802 Base-Backbone interact. energy: 2.953 local terms energy: -361.473610 where: bonds (distance) C4'-P energy: -68.745 bonds (distance) P-C4' energy: -70.300 flat angles C4'-P-C4' energy: -87.626 flat angles P-C4'-P energy: -57.894 tors. eta vs tors. theta energy: -76.908 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -978.419894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.419894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.541924 (E_RNA) where: Base-Base interactions energy: -638.403 where: short stacking energy: -258.546 Base-Backbone interact. energy: -2.029 local terms energy: -340.110095 where: bonds (distance) C4'-P energy: -74.637 bonds (distance) P-C4' energy: -76.267 flat angles C4'-P-C4' energy: -85.597 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -69.868 Dist. restrs. and SS energy: 2.122 (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: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -936.274413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.274413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.333387 (E_RNA) where: Base-Base interactions energy: -595.410 where: short stacking energy: -262.835 Base-Backbone interact. energy: -1.299 local terms energy: -342.624537 where: bonds (distance) C4'-P energy: -67.180 bonds (distance) P-C4' energy: -89.828 flat angles C4'-P-C4' energy: -76.912 flat angles P-C4'-P energy: -44.997 tors. eta vs tors. theta energy: -63.708 Dist. restrs. and SS energy: 3.059 (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: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -902.530628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.530628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.345027 (E_RNA) where: Base-Base interactions energy: -584.130 where: short stacking energy: -242.721 Base-Backbone interact. energy: -2.445 local terms energy: -316.770319 where: bonds (distance) C4'-P energy: -64.513 bonds (distance) P-C4' energy: -79.923 flat angles C4'-P-C4' energy: -64.342 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -67.035 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: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1528.035714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.035714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.749640 (E_RNA) where: Base-Base interactions energy: -1050.926 where: short stacking energy: -454.757 Base-Backbone interact. energy: -2.199 local terms energy: -480.624127 where: bonds (distance) C4'-P energy: -82.286 bonds (distance) P-C4' energy: -84.217 flat angles C4'-P-C4' energy: -95.232 flat angles P-C4'-P energy: -72.510 tors. eta vs tors. theta energy: -146.379 Dist. restrs. and SS energy: 5.714 (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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1453.403565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.403565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.148842 (E_RNA) where: Base-Base interactions energy: -1013.997 where: short stacking energy: -405.081 Base-Backbone interact. energy: -2.441 local terms energy: -440.710295 where: bonds (distance) C4'-P energy: -78.080 bonds (distance) P-C4' energy: -74.888 flat angles C4'-P-C4' energy: -83.303 flat angles P-C4'-P energy: -69.439 tors. eta vs tors. theta energy: -135.000 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1351.365286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.365286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.231493 (E_RNA) where: Base-Base interactions energy: -913.199 where: short stacking energy: -380.940 Base-Backbone interact. energy: -2.654 local terms energy: -436.379148 where: bonds (distance) C4'-P energy: -81.484 bonds (distance) P-C4' energy: -79.236 flat angles C4'-P-C4' energy: -94.843 flat angles P-C4'-P energy: -63.904 tors. eta vs tors. theta energy: -116.912 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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1244.620851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.620851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.371968 (E_RNA) where: Base-Base interactions energy: -828.067 where: short stacking energy: -385.216 Base-Backbone interact. energy: 5.580 local terms energy: -422.884457 where: bonds (distance) C4'-P energy: -63.453 bonds (distance) P-C4' energy: -83.708 flat angles C4'-P-C4' energy: -94.417 flat angles P-C4'-P energy: -62.610 tors. eta vs tors. theta energy: -118.697 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1163.355826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.355826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.526898 (E_RNA) where: Base-Base interactions energy: -759.740 where: short stacking energy: -335.300 Base-Backbone interact. energy: -1.288 local terms energy: -403.499125 where: bonds (distance) C4'-P energy: -77.754 bonds (distance) P-C4' energy: -80.587 flat angles C4'-P-C4' energy: -89.820 flat angles P-C4'-P energy: -61.209 tors. eta vs tors. theta energy: -94.129 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1067.117363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.117363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.908990 (E_RNA) where: Base-Base interactions energy: -680.955 where: short stacking energy: -317.366 Base-Backbone interact. energy: -3.899 local terms energy: -385.054915 where: bonds (distance) C4'-P energy: -78.959 bonds (distance) P-C4' energy: -89.083 flat angles C4'-P-C4' energy: -83.747 flat angles P-C4'-P energy: -48.333 tors. eta vs tors. theta energy: -84.933 Dist. restrs. and SS energy: 2.792 (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: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1030.630008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.630008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.240345 (E_RNA) where: Base-Base interactions energy: -656.676 where: short stacking energy: -287.590 Base-Backbone interact. energy: -1.680 local terms energy: -372.884095 where: bonds (distance) C4'-P energy: -89.266 bonds (distance) P-C4' energy: -73.462 flat angles C4'-P-C4' energy: -82.430 flat angles P-C4'-P energy: -49.033 tors. eta vs tors. theta energy: -78.693 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: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -980.491830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.491830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.011703 (E_RNA) where: Base-Base interactions energy: -638.589 where: short stacking energy: -281.214 Base-Backbone interact. energy: -0.972 local terms energy: -342.450619 where: bonds (distance) C4'-P energy: -62.619 bonds (distance) P-C4' energy: -82.931 flat angles C4'-P-C4' energy: -81.454 flat angles P-C4'-P energy: -49.453 tors. eta vs tors. theta energy: -65.993 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -930.614326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.614326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.220271 (E_RNA) where: Base-Base interactions energy: -618.005 where: short stacking energy: -280.098 Base-Backbone interact. energy: 0.659 local terms energy: -314.874273 where: bonds (distance) C4'-P energy: -70.955 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -74.610 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -69.214 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: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -880.308295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.308295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.479771 (E_RNA) where: Base-Base interactions energy: -579.946 where: short stacking energy: -252.446 Base-Backbone interact. energy: -0.614 local terms energy: -303.920312 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -76.303 flat angles C4'-P-C4' energy: -73.165 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -57.054 Dist. restrs. and SS energy: 4.171 (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: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1534.794044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.794044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.094210 (E_RNA) where: Base-Base interactions energy: -1044.741 where: short stacking energy: -459.057 Base-Backbone interact. energy: -1.154 local terms energy: -493.198943 where: bonds (distance) C4'-P energy: -86.715 bonds (distance) P-C4' energy: -88.482 flat angles C4'-P-C4' energy: -103.931 flat angles P-C4'-P energy: -68.527 tors. eta vs tors. theta energy: -145.544 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1479.152159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.152159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.353220 (E_RNA) where: Base-Base interactions energy: -1025.713 where: short stacking energy: -408.596 Base-Backbone interact. energy: -1.073 local terms energy: -457.567584 where: bonds (distance) C4'-P energy: -86.975 bonds (distance) P-C4' energy: -84.613 flat angles C4'-P-C4' energy: -92.832 flat angles P-C4'-P energy: -63.538 tors. eta vs tors. theta energy: -129.611 Dist. restrs. and SS energy: 5.201 (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: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1352.555526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.555526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.701118 (E_RNA) where: Base-Base interactions energy: -893.946 where: short stacking energy: -404.252 Base-Backbone interact. energy: 0.422 local terms energy: -460.177170 where: bonds (distance) C4'-P energy: -88.101 bonds (distance) P-C4' energy: -89.798 flat angles C4'-P-C4' energy: -96.643 flat angles P-C4'-P energy: -64.642 tors. eta vs tors. theta energy: -120.992 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: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1256.730181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.730181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.080162 (E_RNA) where: Base-Base interactions energy: -837.451 where: short stacking energy: -367.697 Base-Backbone interact. energy: -2.501 local terms energy: -418.127975 where: bonds (distance) C4'-P energy: -79.690 bonds (distance) P-C4' energy: -78.416 flat angles C4'-P-C4' energy: -98.024 flat angles P-C4'-P energy: -58.361 tors. eta vs tors. theta energy: -103.638 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1139.838768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.838768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.626456 (E_RNA) where: Base-Base interactions energy: -734.318 where: short stacking energy: -315.766 Base-Backbone interact. energy: -1.445 local terms energy: -404.862979 where: bonds (distance) C4'-P energy: -79.527 bonds (distance) P-C4' energy: -84.142 flat angles C4'-P-C4' energy: -93.736 flat angles P-C4'-P energy: -69.207 tors. eta vs tors. theta energy: -78.251 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: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1055.629139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.629139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.107216 (E_RNA) where: Base-Base interactions energy: -684.707 where: short stacking energy: -299.353 Base-Backbone interact. energy: -1.985 local terms energy: -371.414657 where: bonds (distance) C4'-P energy: -56.615 bonds (distance) P-C4' energy: -88.491 flat angles C4'-P-C4' energy: -89.061 flat angles P-C4'-P energy: -61.032 tors. eta vs tors. theta energy: -76.215 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: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1011.905020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.905020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.008472 (E_RNA) where: Base-Base interactions energy: -643.938 where: short stacking energy: -305.822 Base-Backbone interact. energy: -0.303 local terms energy: -369.767514 where: bonds (distance) C4'-P energy: -69.362 bonds (distance) P-C4' energy: -80.603 flat angles C4'-P-C4' energy: -85.091 flat angles P-C4'-P energy: -56.009 tors. eta vs tors. theta energy: -78.704 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -981.754571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.754571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.482840 (E_RNA) where: Base-Base interactions energy: -647.855 where: short stacking energy: -283.450 Base-Backbone interact. energy: -0.179 local terms energy: -335.448314 where: bonds (distance) C4'-P energy: -70.564 bonds (distance) P-C4' energy: -74.625 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -52.678 tors. eta vs tors. theta energy: -74.184 Dist. restrs. and SS energy: 1.728 (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: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -924.021993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.021993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.595780 (E_RNA) where: Base-Base interactions energy: -615.147 where: short stacking energy: -262.161 Base-Backbone interact. energy: 2.575 local terms energy: -314.024534 where: bonds (distance) C4'-P energy: -69.381 bonds (distance) P-C4' energy: -68.681 flat angles C4'-P-C4' energy: -66.412 flat angles P-C4'-P energy: -48.195 tors. eta vs tors. theta energy: -61.355 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -898.242461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.242461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.406422 (E_RNA) where: Base-Base interactions energy: -567.506 where: short stacking energy: -249.274 Base-Backbone interact. energy: -0.992 local terms energy: -332.907675 where: bonds (distance) C4'-P energy: -68.617 bonds (distance) P-C4' energy: -78.049 flat angles C4'-P-C4' energy: -73.082 flat angles P-C4'-P energy: -47.745 tors. eta vs tors. theta energy: -65.414 Dist. restrs. and SS energy: 3.164 (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: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1517.545153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.545153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.501927 (E_RNA) where: Base-Base interactions energy: -1047.086 where: short stacking energy: -450.124 Base-Backbone interact. energy: -2.195 local terms energy: -473.220427 where: bonds (distance) C4'-P energy: -89.930 bonds (distance) P-C4' energy: -84.069 flat angles C4'-P-C4' energy: -89.282 flat angles P-C4'-P energy: -67.142 tors. eta vs tors. theta energy: -142.798 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1473.122117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.122117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.915452 (E_RNA) where: Base-Base interactions energy: -1024.232 where: short stacking energy: -427.511 Base-Backbone interact. energy: -0.953 local terms energy: -452.730985 where: bonds (distance) C4'-P energy: -81.056 bonds (distance) P-C4' energy: -81.884 flat angles C4'-P-C4' energy: -92.388 flat angles P-C4'-P energy: -63.957 tors. eta vs tors. theta energy: -133.446 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1366.003959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.003959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.875178 (E_RNA) where: Base-Base interactions energy: -926.717 where: short stacking energy: -398.506 Base-Backbone interact. energy: 1.379 local terms energy: -441.536861 where: bonds (distance) C4'-P energy: -84.393 bonds (distance) P-C4' energy: -82.175 flat angles C4'-P-C4' energy: -86.298 flat angles P-C4'-P energy: -66.377 tors. eta vs tors. theta energy: -122.293 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1226.684424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.684424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.363544 (E_RNA) where: Base-Base interactions energy: -821.031 where: short stacking energy: -372.541 Base-Backbone interact. energy: -0.565 local terms energy: -405.767201 where: bonds (distance) C4'-P energy: -74.028 bonds (distance) P-C4' energy: -71.384 flat angles C4'-P-C4' energy: -99.422 flat angles P-C4'-P energy: -53.888 tors. eta vs tors. theta energy: -107.044 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: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1231.864624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.864624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.311122 (E_RNA) where: Base-Base interactions energy: -816.684 where: short stacking energy: -353.757 Base-Backbone interact. energy: -4.228 local terms energy: -411.399065 where: bonds (distance) C4'-P energy: -77.691 bonds (distance) P-C4' energy: -84.072 flat angles C4'-P-C4' energy: -87.326 flat angles P-C4'-P energy: -48.632 tors. eta vs tors. theta energy: -113.678 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: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1040.780659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.780659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.003769 (E_RNA) where: Base-Base interactions energy: -677.305 where: short stacking energy: -300.719 Base-Backbone interact. energy: -1.136 local terms energy: -365.563400 where: bonds (distance) C4'-P energy: -67.134 bonds (distance) P-C4' energy: -82.402 flat angles C4'-P-C4' energy: -88.298 flat angles P-C4'-P energy: -51.687 tors. eta vs tors. theta energy: -76.043 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -998.144235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.144235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.305298 (E_RNA) where: Base-Base interactions energy: -648.672 where: short stacking energy: -296.860 Base-Backbone interact. energy: -1.218 local terms energy: -350.416082 where: bonds (distance) C4'-P energy: -78.632 bonds (distance) P-C4' energy: -63.327 flat angles C4'-P-C4' energy: -82.127 flat angles P-C4'-P energy: -44.521 tors. eta vs tors. theta energy: -81.809 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1003.823342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.823342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.716473 (E_RNA) where: Base-Base interactions energy: -659.228 where: short stacking energy: -284.222 Base-Backbone interact. energy: -1.201 local terms energy: -344.286893 where: bonds (distance) C4'-P energy: -69.818 bonds (distance) P-C4' energy: -77.475 flat angles C4'-P-C4' energy: -71.992 flat angles P-C4'-P energy: -49.602 tors. eta vs tors. theta energy: -75.401 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: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -916.478293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.478293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.721582 (E_RNA) where: Base-Base interactions energy: -600.975 where: short stacking energy: -251.699 Base-Backbone interact. energy: -1.518 local terms energy: -316.228635 where: bonds (distance) C4'-P energy: -76.923 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -74.164 flat angles P-C4'-P energy: -48.806 tors. eta vs tors. theta energy: -59.916 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: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -898.326526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.326526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.108198 (E_RNA) where: Base-Base interactions energy: -586.650 where: short stacking energy: -247.727 Base-Backbone interact. energy: -0.011 local terms energy: -317.447151 where: bonds (distance) C4'-P energy: -69.854 bonds (distance) P-C4' energy: -75.484 flat angles C4'-P-C4' energy: -68.832 flat angles P-C4'-P energy: -47.004 tors. eta vs tors. theta energy: -56.273 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1535.003830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.003830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.458777 (E_RNA) where: Base-Base interactions energy: -1061.300 where: short stacking energy: -449.985 Base-Backbone interact. energy: -2.945 local terms energy: -476.214270 where: bonds (distance) C4'-P energy: -83.555 bonds (distance) P-C4' energy: -81.090 flat angles C4'-P-C4' energy: -102.879 flat angles P-C4'-P energy: -65.585 tors. eta vs tors. theta energy: -143.106 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1482.945386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.945386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.590836 (E_RNA) where: Base-Base interactions energy: -1009.447 where: short stacking energy: -418.565 Base-Backbone interact. energy: -1.294 local terms energy: -477.849382 where: bonds (distance) C4'-P energy: -85.349 bonds (distance) P-C4' energy: -92.494 flat angles C4'-P-C4' energy: -92.603 flat angles P-C4'-P energy: -74.094 tors. eta vs tors. theta energy: -133.309 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: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1345.867432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.867432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.174144 (E_RNA) where: Base-Base interactions energy: -930.859 where: short stacking energy: -401.734 Base-Backbone interact. energy: 0.421 local terms energy: -415.735522 where: bonds (distance) C4'-P energy: -81.700 bonds (distance) P-C4' energy: -77.182 flat angles C4'-P-C4' energy: -85.173 flat angles P-C4'-P energy: -54.177 tors. eta vs tors. theta energy: -117.504 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1225.633879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.633879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.347632 (E_RNA) where: Base-Base interactions energy: -813.895 where: short stacking energy: -344.068 Base-Backbone interact. energy: -1.197 local terms energy: -411.255762 where: bonds (distance) C4'-P energy: -71.885 bonds (distance) P-C4' energy: -82.743 flat angles C4'-P-C4' energy: -99.844 flat angles P-C4'-P energy: -55.318 tors. eta vs tors. theta energy: -101.467 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: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1200.929117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.929117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.159872 (E_RNA) where: Base-Base interactions energy: -795.869 where: short stacking energy: -354.570 Base-Backbone interact. energy: -0.697 local terms energy: -405.593566 where: bonds (distance) C4'-P energy: -72.495 bonds (distance) P-C4' energy: -90.280 flat angles C4'-P-C4' energy: -79.630 flat angles P-C4'-P energy: -62.632 tors. eta vs tors. theta energy: -100.557 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: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1017.494297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.494297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.947935 (E_RNA) where: Base-Base interactions energy: -680.522 where: short stacking energy: -304.934 Base-Backbone interact. energy: -0.325 local terms energy: -339.100524 where: bonds (distance) C4'-P energy: -72.018 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -78.837 flat angles P-C4'-P energy: -57.338 tors. eta vs tors. theta energy: -76.210 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -997.716612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.716612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.426166 (E_RNA) where: Base-Base interactions energy: -630.160 where: short stacking energy: -279.550 Base-Backbone interact. energy: -1.805 local terms energy: -368.461502 where: bonds (distance) C4'-P energy: -79.752 bonds (distance) P-C4' energy: -70.383 flat angles C4'-P-C4' energy: -79.725 flat angles P-C4'-P energy: -60.634 tors. eta vs tors. theta energy: -77.968 Dist. restrs. and SS energy: 2.710 (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: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -994.679009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.679009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.856265 (E_RNA) where: Base-Base interactions energy: -640.946 where: short stacking energy: -293.367 Base-Backbone interact. energy: -2.257 local terms energy: -352.652804 where: bonds (distance) C4'-P energy: -69.502 bonds (distance) P-C4' energy: -69.861 flat angles C4'-P-C4' energy: -79.174 flat angles P-C4'-P energy: -50.870 tors. eta vs tors. theta energy: -83.246 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: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -966.870212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.870212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.398961 (E_RNA) where: Base-Base interactions energy: -634.432 where: short stacking energy: -283.983 Base-Backbone interact. energy: 1.793 local terms energy: -338.759730 where: bonds (distance) C4'-P energy: -61.192 bonds (distance) P-C4' energy: -67.384 flat angles C4'-P-C4' energy: -79.817 flat angles P-C4'-P energy: -51.384 tors. eta vs tors. theta energy: -78.982 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -887.833245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.833245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.090895 (E_RNA) where: Base-Base interactions energy: -572.211 where: short stacking energy: -240.000 Base-Backbone interact. energy: -2.175 local terms energy: -315.704594 where: bonds (distance) C4'-P energy: -67.083 bonds (distance) P-C4' energy: -70.861 flat angles C4'-P-C4' energy: -70.668 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -70.795 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: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1520.793342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.793342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.092515 (E_RNA) where: Base-Base interactions energy: -1053.639 where: short stacking energy: -443.038 Base-Backbone interact. energy: 1.745 local terms energy: -474.198066 where: bonds (distance) C4'-P energy: -88.539 bonds (distance) P-C4' energy: -80.889 flat angles C4'-P-C4' energy: -102.158 flat angles P-C4'-P energy: -64.906 tors. eta vs tors. theta energy: -137.705 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1476.808274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.808274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.507457 (E_RNA) where: Base-Base interactions energy: -1010.471 where: short stacking energy: -434.071 Base-Backbone interact. energy: -0.892 local terms energy: -472.144627 where: bonds (distance) C4'-P energy: -89.586 bonds (distance) P-C4' energy: -87.325 flat angles C4'-P-C4' energy: -96.882 flat angles P-C4'-P energy: -60.541 tors. eta vs tors. theta energy: -137.811 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1363.342007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.342007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.682187 (E_RNA) where: Base-Base interactions energy: -930.683 where: short stacking energy: -395.985 Base-Backbone interact. energy: -0.223 local terms energy: -433.775457 where: bonds (distance) C4'-P energy: -81.600 bonds (distance) P-C4' energy: -80.891 flat angles C4'-P-C4' energy: -88.675 flat angles P-C4'-P energy: -56.119 tors. eta vs tors. theta energy: -126.490 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1244.462753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.462753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.066170 (E_RNA) where: Base-Base interactions energy: -811.112 where: short stacking energy: -356.534 Base-Backbone interact. energy: -2.096 local terms energy: -432.858379 where: bonds (distance) C4'-P energy: -84.188 bonds (distance) P-C4' energy: -86.704 flat angles C4'-P-C4' energy: -91.912 flat angles P-C4'-P energy: -58.493 tors. eta vs tors. theta energy: -111.562 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1179.018536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.018536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.207151 (E_RNA) where: Base-Base interactions energy: -772.371 where: short stacking energy: -353.757 Base-Backbone interact. energy: 0.335 local terms energy: -409.170632 where: bonds (distance) C4'-P energy: -81.288 bonds (distance) P-C4' energy: -83.471 flat angles C4'-P-C4' energy: -89.390 flat angles P-C4'-P energy: -53.969 tors. eta vs tors. theta energy: -101.052 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1057.486070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.486070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.073461 (E_RNA) where: Base-Base interactions energy: -691.418 where: short stacking energy: -321.083 Base-Backbone interact. energy: -0.722 local terms energy: -367.933079 where: bonds (distance) C4'-P energy: -71.678 bonds (distance) P-C4' energy: -87.503 flat angles C4'-P-C4' energy: -74.425 flat angles P-C4'-P energy: -51.230 tors. eta vs tors. theta energy: -83.097 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1004.485484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.485484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.489954 (E_RNA) where: Base-Base interactions energy: -645.826 where: short stacking energy: -298.024 Base-Backbone interact. energy: -0.670 local terms energy: -362.994281 where: bonds (distance) C4'-P energy: -84.364 bonds (distance) P-C4' energy: -58.615 flat angles C4'-P-C4' energy: -85.436 flat angles P-C4'-P energy: -45.650 tors. eta vs tors. theta energy: -88.930 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -993.805204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.805204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.900493 (E_RNA) where: Base-Base interactions energy: -664.826 where: short stacking energy: -284.334 Base-Backbone interact. energy: 0.816 local terms energy: -330.890173 where: bonds (distance) C4'-P energy: -65.817 bonds (distance) P-C4' energy: -69.792 flat angles C4'-P-C4' energy: -76.709 flat angles P-C4'-P energy: -46.946 tors. eta vs tors. theta energy: -71.627 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: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -923.884349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.884349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.339333 (E_RNA) where: Base-Base interactions energy: -608.815 where: short stacking energy: -252.380 Base-Backbone interact. energy: 1.723 local terms energy: -321.247200 where: bonds (distance) C4'-P energy: -65.502 bonds (distance) P-C4' energy: -68.588 flat angles C4'-P-C4' energy: -73.805 flat angles P-C4'-P energy: -56.111 tors. eta vs tors. theta energy: -57.242 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -927.743207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.743207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.476157 (E_RNA) where: Base-Base interactions energy: -610.411 where: short stacking energy: -250.564 Base-Backbone interact. energy: -2.258 local terms energy: -318.806996 where: bonds (distance) C4'-P energy: -70.096 bonds (distance) P-C4' energy: -74.888 flat angles C4'-P-C4' energy: -78.914 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -55.735 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1512.864227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.864227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.407919 (E_RNA) where: Base-Base interactions energy: -1058.938 where: short stacking energy: -442.066 Base-Backbone interact. energy: -1.693 local terms energy: -457.777428 where: bonds (distance) C4'-P energy: -79.530 bonds (distance) P-C4' energy: -92.495 flat angles C4'-P-C4' energy: -88.360 flat angles P-C4'-P energy: -60.632 tors. eta vs tors. theta energy: -136.760 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: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1476.140225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.140225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.929787 (E_RNA) where: Base-Base interactions energy: -1031.580 where: short stacking energy: -407.437 Base-Backbone interact. energy: 2.208 local terms energy: -452.558009 where: bonds (distance) C4'-P energy: -84.853 bonds (distance) P-C4' energy: -72.199 flat angles C4'-P-C4' energy: -94.898 flat angles P-C4'-P energy: -68.353 tors. eta vs tors. theta energy: -132.255 Dist. restrs. and SS energy: 5.790 (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: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1366.802398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.802398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.188273 (E_RNA) where: Base-Base interactions energy: -931.100 where: short stacking energy: -405.013 Base-Backbone interact. energy: -2.632 local terms energy: -435.456450 where: bonds (distance) C4'-P energy: -70.359 bonds (distance) P-C4' energy: -89.709 flat angles C4'-P-C4' energy: -98.790 flat angles P-C4'-P energy: -62.804 tors. eta vs tors. theta energy: -113.795 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1219.296536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.296536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.719107 (E_RNA) where: Base-Base interactions energy: -799.450 where: short stacking energy: -363.269 Base-Backbone interact. energy: -1.965 local terms energy: -418.304449 where: bonds (distance) C4'-P energy: -88.202 bonds (distance) P-C4' energy: -81.849 flat angles C4'-P-C4' energy: -92.965 flat angles P-C4'-P energy: -48.653 tors. eta vs tors. theta energy: -106.636 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: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1169.154583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.154583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.348237 (E_RNA) where: Base-Base interactions energy: -778.192 where: short stacking energy: -335.731 Base-Backbone interact. energy: -0.462 local terms energy: -390.693900 where: bonds (distance) C4'-P energy: -79.904 bonds (distance) P-C4' energy: -72.134 flat angles C4'-P-C4' energy: -87.264 flat angles P-C4'-P energy: -50.202 tors. eta vs tors. theta energy: -101.190 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: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1094.016545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.016545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.281688 (E_RNA) where: Base-Base interactions energy: -719.512 where: short stacking energy: -316.214 Base-Backbone interact. energy: 1.116 local terms energy: -377.885663 where: bonds (distance) C4'-P energy: -76.734 bonds (distance) P-C4' energy: -74.988 flat angles C4'-P-C4' energy: -82.535 flat angles P-C4'-P energy: -55.394 tors. eta vs tors. theta energy: -88.235 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1010.209514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.209514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.829207 (E_RNA) where: Base-Base interactions energy: -657.179 where: short stacking energy: -283.393 Base-Backbone interact. energy: -0.004 local terms energy: -353.646022 where: bonds (distance) C4'-P energy: -79.797 bonds (distance) P-C4' energy: -77.541 flat angles C4'-P-C4' energy: -70.494 flat angles P-C4'-P energy: -52.205 tors. eta vs tors. theta energy: -73.609 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: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -959.996063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.996063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.578217 (E_RNA) where: Base-Base interactions energy: -626.676 where: short stacking energy: -279.874 Base-Backbone interact. energy: -0.065 local terms energy: -333.836690 where: bonds (distance) C4'-P energy: -68.542 bonds (distance) P-C4' energy: -71.481 flat angles C4'-P-C4' energy: -78.149 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -73.098 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: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -916.899610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.899610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.889365 (E_RNA) where: Base-Base interactions energy: -597.162 where: short stacking energy: -240.949 Base-Backbone interact. energy: -1.521 local terms energy: -321.206370 where: bonds (distance) C4'-P energy: -68.695 bonds (distance) P-C4' energy: -80.716 flat angles C4'-P-C4' energy: -65.735 flat angles P-C4'-P energy: -54.504 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -899.272722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.272722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.112786 (E_RNA) where: Base-Base interactions energy: -594.966 where: short stacking energy: -263.548 Base-Backbone interact. energy: -1.707 local terms energy: -306.439868 where: bonds (distance) C4'-P energy: -70.626 bonds (distance) P-C4' energy: -64.906 flat angles C4'-P-C4' energy: -72.138 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: 3.840 (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: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1514.334505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.334505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.726623 (E_RNA) where: Base-Base interactions energy: -1050.945 where: short stacking energy: -434.975 Base-Backbone interact. energy: -1.600 local terms energy: -466.181508 where: bonds (distance) C4'-P energy: -91.096 bonds (distance) P-C4' energy: -77.719 flat angles C4'-P-C4' energy: -97.514 flat angles P-C4'-P energy: -58.312 tors. eta vs tors. theta energy: -141.541 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1504.170677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.170677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.272668 (E_RNA) where: Base-Base interactions energy: -1031.312 where: short stacking energy: -420.141 Base-Backbone interact. energy: -1.852 local terms energy: -476.109319 where: bonds (distance) C4'-P energy: -78.958 bonds (distance) P-C4' energy: -86.272 flat angles C4'-P-C4' energy: -101.137 flat angles P-C4'-P energy: -71.161 tors. eta vs tors. theta energy: -138.582 Dist. restrs. and SS energy: 5.102 (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: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1369.088911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.088911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.460430 (E_RNA) where: Base-Base interactions energy: -929.633 where: short stacking energy: -389.707 Base-Backbone interact. energy: 0.704 local terms energy: -440.531289 where: bonds (distance) C4'-P energy: -85.706 bonds (distance) P-C4' energy: -88.181 flat angles C4'-P-C4' energy: -95.515 flat angles P-C4'-P energy: -61.280 tors. eta vs tors. theta energy: -109.849 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: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1325.419657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.419657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.347689 (E_RNA) where: Base-Base interactions energy: -887.273 where: short stacking energy: -373.847 Base-Backbone interact. energy: 1.555 local terms energy: -440.629904 where: bonds (distance) C4'-P energy: -80.076 bonds (distance) P-C4' energy: -86.032 flat angles C4'-P-C4' energy: -93.447 flat angles P-C4'-P energy: -65.401 tors. eta vs tors. theta energy: -115.674 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1172.744278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.744278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.878268 (E_RNA) where: Base-Base interactions energy: -778.449 where: short stacking energy: -329.174 Base-Backbone interact. energy: -0.473 local terms energy: -394.956176 where: bonds (distance) C4'-P energy: -79.322 bonds (distance) P-C4' energy: -73.134 flat angles C4'-P-C4' energy: -91.117 flat angles P-C4'-P energy: -58.173 tors. eta vs tors. theta energy: -93.211 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1073.404764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.404764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.992851 (E_RNA) where: Base-Base interactions energy: -722.955 where: short stacking energy: -292.809 Base-Backbone interact. energy: -0.406 local terms energy: -351.631977 where: bonds (distance) C4'-P energy: -66.032 bonds (distance) P-C4' energy: -69.559 flat angles C4'-P-C4' energy: -85.604 flat angles P-C4'-P energy: -46.318 tors. eta vs tors. theta energy: -84.119 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: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1005.190261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.190261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.655270 (E_RNA) where: Base-Base interactions energy: -659.118 where: short stacking energy: -272.772 Base-Backbone interact. energy: -1.957 local terms energy: -344.580261 where: bonds (distance) C4'-P energy: -76.823 bonds (distance) P-C4' energy: -68.787 flat angles C4'-P-C4' energy: -79.865 flat angles P-C4'-P energy: -50.711 tors. eta vs tors. theta energy: -68.394 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: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -961.189049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.189049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.577225 (E_RNA) where: Base-Base interactions energy: -628.526 where: short stacking energy: -278.652 Base-Backbone interact. energy: 1.455 local terms energy: -335.506362 where: bonds (distance) C4'-P energy: -79.305 bonds (distance) P-C4' energy: -73.679 flat angles C4'-P-C4' energy: -82.403 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -70.696 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -922.088851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.088851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.655277 (E_RNA) where: Base-Base interactions energy: -569.067 where: short stacking energy: -234.242 Base-Backbone interact. energy: 0.088 local terms energy: -354.677107 where: bonds (distance) C4'-P energy: -72.999 bonds (distance) P-C4' energy: -92.241 flat angles C4'-P-C4' energy: -76.524 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -64.218 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: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -896.658257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.658257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.159771 (E_RNA) where: Base-Base interactions energy: -585.960 where: short stacking energy: -263.155 Base-Backbone interact. energy: -1.904 local terms energy: -315.295016 where: bonds (distance) C4'-P energy: -72.012 bonds (distance) P-C4' energy: -69.909 flat angles C4'-P-C4' energy: -67.497 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -61.340 Dist. restrs. and SS energy: 6.502 (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: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1501.750452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.750452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.690619 (E_RNA) where: Base-Base interactions energy: -1029.376 where: short stacking energy: -431.742 Base-Backbone interact. energy: -0.375 local terms energy: -477.938933 where: bonds (distance) C4'-P energy: -96.823 bonds (distance) P-C4' energy: -77.909 flat angles C4'-P-C4' energy: -89.842 flat angles P-C4'-P energy: -73.163 tors. eta vs tors. theta energy: -140.203 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1487.565213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.565213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.021076 (E_RNA) where: Base-Base interactions energy: -1018.973 where: short stacking energy: -439.463 Base-Backbone interact. energy: -0.210 local terms energy: -473.838387 where: bonds (distance) C4'-P energy: -82.951 bonds (distance) P-C4' energy: -82.361 flat angles C4'-P-C4' energy: -98.958 flat angles P-C4'-P energy: -74.709 tors. eta vs tors. theta energy: -134.859 Dist. restrs. and SS energy: 5.456 (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: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1371.545810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.545810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.505990 (E_RNA) where: Base-Base interactions energy: -924.437 where: short stacking energy: -398.506 Base-Backbone interact. energy: -1.184 local terms energy: -446.885109 where: bonds (distance) C4'-P energy: -78.544 bonds (distance) P-C4' energy: -79.530 flat angles C4'-P-C4' energy: -101.462 flat angles P-C4'-P energy: -68.292 tors. eta vs tors. theta energy: -119.056 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: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1291.778302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.778302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.261438 (E_RNA) where: Base-Base interactions energy: -873.341 where: short stacking energy: -371.482 Base-Backbone interact. energy: -1.547 local terms energy: -417.373630 where: bonds (distance) C4'-P energy: -69.799 bonds (distance) P-C4' energy: -89.222 flat angles C4'-P-C4' energy: -92.470 flat angles P-C4'-P energy: -53.705 tors. eta vs tors. theta energy: -112.178 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: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1190.588483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.588483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.737075 (E_RNA) where: Base-Base interactions energy: -782.871 where: short stacking energy: -335.961 Base-Backbone interact. energy: -1.416 local terms energy: -407.449679 where: bonds (distance) C4'-P energy: -72.063 bonds (distance) P-C4' energy: -84.306 flat angles C4'-P-C4' energy: -86.110 flat angles P-C4'-P energy: -58.110 tors. eta vs tors. theta energy: -106.860 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: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1043.160690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.160690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.100070 (E_RNA) where: Base-Base interactions energy: -691.734 where: short stacking energy: -300.740 Base-Backbone interact. energy: -0.675 local terms energy: -353.691155 where: bonds (distance) C4'-P energy: -72.754 bonds (distance) P-C4' energy: -76.161 flat angles C4'-P-C4' energy: -71.128 flat angles P-C4'-P energy: -58.254 tors. eta vs tors. theta energy: -75.393 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1001.647011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.647011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.458150 (E_RNA) where: Base-Base interactions energy: -653.880 where: short stacking energy: -301.194 Base-Backbone interact. energy: -1.749 local terms energy: -346.828943 where: bonds (distance) C4'-P energy: -73.362 bonds (distance) P-C4' energy: -64.722 flat angles C4'-P-C4' energy: -79.458 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -88.545 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -954.347480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.347480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.766086 (E_RNA) where: Base-Base interactions energy: -620.312 where: short stacking energy: -260.618 Base-Backbone interact. energy: -1.476 local terms energy: -333.978529 where: bonds (distance) C4'-P energy: -71.686 bonds (distance) P-C4' energy: -75.917 flat angles C4'-P-C4' energy: -74.279 flat angles P-C4'-P energy: -50.733 tors. eta vs tors. theta energy: -61.364 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -918.415622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.415622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.266144 (E_RNA) where: Base-Base interactions energy: -607.932 where: short stacking energy: -265.132 Base-Backbone interact. energy: -2.101 local terms energy: -313.233320 where: bonds (distance) C4'-P energy: -68.283 bonds (distance) P-C4' energy: -70.747 flat angles C4'-P-C4' energy: -71.936 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -67.282 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: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -908.513890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.513890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.842656 (E_RNA) where: Base-Base interactions energy: -592.631 where: short stacking energy: -231.253 Base-Backbone interact. energy: -2.046 local terms energy: -317.165793 where: bonds (distance) C4'-P energy: -79.318 bonds (distance) P-C4' energy: -66.684 flat angles C4'-P-C4' energy: -74.613 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -55.376 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1522.043643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.043643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.028616 (E_RNA) where: Base-Base interactions energy: -1042.093 where: short stacking energy: -423.101 Base-Backbone interact. energy: -2.273 local terms energy: -482.662911 where: bonds (distance) C4'-P energy: -81.434 bonds (distance) P-C4' energy: -94.597 flat angles C4'-P-C4' energy: -103.717 flat angles P-C4'-P energy: -66.752 tors. eta vs tors. theta energy: -136.162 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: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1502.905775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.905775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.641609 (E_RNA) where: Base-Base interactions energy: -1036.137 where: short stacking energy: -443.236 Base-Backbone interact. energy: 0.206 local terms energy: -471.710501 where: bonds (distance) C4'-P energy: -83.997 bonds (distance) P-C4' energy: -77.422 flat angles C4'-P-C4' energy: -102.618 flat angles P-C4'-P energy: -60.432 tors. eta vs tors. theta energy: -147.242 Dist. restrs. and SS energy: 4.736 (S_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: 191 Temperature: 1.000000 Total energy: -1380.375405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.375405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.297677 (E_RNA) where: Base-Base interactions energy: -949.860 where: short stacking energy: -411.856 Base-Backbone interact. energy: 1.766 local terms energy: -433.203166 where: bonds (distance) C4'-P energy: -72.625 bonds (distance) P-C4' energy: -80.193 flat angles C4'-P-C4' energy: -94.525 flat angles P-C4'-P energy: -62.107 tors. eta vs tors. theta energy: -123.753 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1308.049612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.049612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.884235 (E_RNA) where: Base-Base interactions energy: -860.186 where: short stacking energy: -377.479 Base-Backbone interact. energy: -2.845 local terms energy: -445.852981 where: bonds (distance) C4'-P energy: -87.389 bonds (distance) P-C4' energy: -91.274 flat angles C4'-P-C4' energy: -96.393 flat angles P-C4'-P energy: -58.769 tors. eta vs tors. theta energy: -112.028 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: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1166.505528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.505528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.027252 (E_RNA) where: Base-Base interactions energy: -768.180 where: short stacking energy: -324.256 Base-Backbone interact. energy: -1.708 local terms energy: -397.139462 where: bonds (distance) C4'-P energy: -76.053 bonds (distance) P-C4' energy: -87.719 flat angles C4'-P-C4' energy: -84.241 flat angles P-C4'-P energy: -56.019 tors. eta vs tors. theta energy: -93.107 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1102.109195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.109195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.328358 (E_RNA) where: Base-Base interactions energy: -723.373 where: short stacking energy: -319.952 Base-Backbone interact. energy: -1.442 local terms energy: -378.513927 where: bonds (distance) C4'-P energy: -72.513 bonds (distance) P-C4' energy: -77.269 flat angles C4'-P-C4' energy: -79.037 flat angles P-C4'-P energy: -47.600 tors. eta vs tors. theta energy: -102.096 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -997.437063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.437063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.709445 (E_RNA) where: Base-Base interactions energy: -661.725 where: short stacking energy: -267.723 Base-Backbone interact. energy: -0.846 local terms energy: -337.138373 where: bonds (distance) C4'-P energy: -71.400 bonds (distance) P-C4' energy: -65.288 flat angles C4'-P-C4' energy: -76.794 flat angles P-C4'-P energy: -54.123 tors. eta vs tors. theta energy: -69.533 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -941.771013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.771013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.606610 (E_RNA) where: Base-Base interactions energy: -587.819 where: short stacking energy: -262.904 Base-Backbone interact. energy: -1.675 local terms energy: -353.111947 where: bonds (distance) C4'-P energy: -84.957 bonds (distance) P-C4' energy: -80.499 flat angles C4'-P-C4' energy: -76.086 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -69.753 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -938.994970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.994970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.081866 (E_RNA) where: Base-Base interactions energy: -622.783 where: short stacking energy: -262.420 Base-Backbone interact. energy: 1.011 local terms energy: -319.310031 where: bonds (distance) C4'-P energy: -63.917 bonds (distance) P-C4' energy: -63.739 flat angles C4'-P-C4' energy: -76.084 flat angles P-C4'-P energy: -48.632 tors. eta vs tors. theta energy: -66.939 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: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -927.871886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.871886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.407038 (E_RNA) where: Base-Base interactions energy: -593.694 where: short stacking energy: -268.278 Base-Backbone interact. energy: -1.868 local terms energy: -333.844541 where: bonds (distance) C4'-P energy: -67.448 bonds (distance) P-C4' energy: -57.569 flat angles C4'-P-C4' energy: -83.984 flat angles P-C4'-P energy: -56.078 tors. eta vs tors. theta energy: -68.766 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1529.288610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.288610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.645849 (E_RNA) where: Base-Base interactions energy: -1064.570 where: short stacking energy: -444.335 Base-Backbone interact. energy: -2.123 local terms energy: -468.952631 where: bonds (distance) C4'-P energy: -80.356 bonds (distance) P-C4' energy: -82.943 flat angles C4'-P-C4' energy: -105.955 flat angles P-C4'-P energy: -61.443 tors. eta vs tors. theta energy: -138.256 Dist. restrs. and SS energy: 6.357 (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: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1490.213611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.213611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.661860 (E_RNA) where: Base-Base interactions energy: -1020.778 where: short stacking energy: -422.082 Base-Backbone interact. energy: 0.297 local terms energy: -475.180983 where: bonds (distance) C4'-P energy: -83.993 bonds (distance) P-C4' energy: -96.541 flat angles C4'-P-C4' energy: -99.948 flat angles P-C4'-P energy: -57.967 tors. eta vs tors. theta energy: -136.731 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1383.790115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.790115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.522918 (E_RNA) where: Base-Base interactions energy: -958.226 where: short stacking energy: -412.939 Base-Backbone interact. energy: -0.977 local terms energy: -425.320017 where: bonds (distance) C4'-P energy: -70.702 bonds (distance) P-C4' energy: -81.626 flat angles C4'-P-C4' energy: -84.641 flat angles P-C4'-P energy: -63.806 tors. eta vs tors. theta energy: -124.544 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: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1302.928836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.928836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.942674 (E_RNA) where: Base-Base interactions energy: -876.898 where: short stacking energy: -367.252 Base-Backbone interact. energy: -1.610 local terms energy: -425.434611 where: bonds (distance) C4'-P energy: -78.719 bonds (distance) P-C4' energy: -82.783 flat angles C4'-P-C4' energy: -86.576 flat angles P-C4'-P energy: -64.374 tors. eta vs tors. theta energy: -112.982 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: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1178.997081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.997081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.285123 (E_RNA) where: Base-Base interactions energy: -761.011 where: short stacking energy: -350.075 Base-Backbone interact. energy: -1.714 local terms energy: -417.560093 where: bonds (distance) C4'-P energy: -87.453 bonds (distance) P-C4' energy: -82.507 flat angles C4'-P-C4' energy: -87.369 flat angles P-C4'-P energy: -55.670 tors. eta vs tors. theta energy: -104.561 Dist. restrs. and SS energy: 1.288 (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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1097.880424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.880424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.319252 (E_RNA) where: Base-Base interactions energy: -725.055 where: short stacking energy: -309.249 Base-Backbone interact. energy: -2.911 local terms energy: -371.352973 where: bonds (distance) C4'-P energy: -72.512 bonds (distance) P-C4' energy: -71.236 flat angles C4'-P-C4' energy: -86.878 flat angles P-C4'-P energy: -53.116 tors. eta vs tors. theta energy: -87.610 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -997.658216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.658216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.878110 (E_RNA) where: Base-Base interactions energy: -638.504 where: short stacking energy: -284.364 Base-Backbone interact. energy: -1.208 local terms energy: -360.165424 where: bonds (distance) C4'-P energy: -78.279 bonds (distance) P-C4' energy: -69.594 flat angles C4'-P-C4' energy: -79.574 flat angles P-C4'-P energy: -56.344 tors. eta vs tors. theta energy: -76.374 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: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -981.082207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.082207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.963017 (E_RNA) where: Base-Base interactions energy: -624.811 where: short stacking energy: -270.491 Base-Backbone interact. energy: 0.700 local terms energy: -358.852318 where: bonds (distance) C4'-P energy: -81.263 bonds (distance) P-C4' energy: -75.196 flat angles C4'-P-C4' energy: -75.622 flat angles P-C4'-P energy: -53.888 tors. eta vs tors. theta energy: -72.883 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -925.211498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.211498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.052459 (E_RNA) where: Base-Base interactions energy: -588.706 where: short stacking energy: -256.383 Base-Backbone interact. energy: 1.618 local terms energy: -339.964109 where: bonds (distance) C4'-P energy: -67.013 bonds (distance) P-C4' energy: -71.895 flat angles C4'-P-C4' energy: -83.705 flat angles P-C4'-P energy: -52.091 tors. eta vs tors. theta energy: -65.261 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: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -908.345548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.345548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.120919 (E_RNA) where: Base-Base interactions energy: -580.645 where: short stacking energy: -249.057 Base-Backbone interact. energy: 1.423 local terms energy: -329.899152 where: bonds (distance) C4'-P energy: -59.139 bonds (distance) P-C4' energy: -68.209 flat angles C4'-P-C4' energy: -86.181 flat angles P-C4'-P energy: -50.139 tors. eta vs tors. theta energy: -66.231 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: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1563.989062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.989062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.698218 (E_RNA) where: Base-Base interactions energy: -1076.468 where: short stacking energy: -440.154 Base-Backbone interact. energy: -1.483 local terms energy: -489.747413 where: bonds (distance) C4'-P energy: -89.913 bonds (distance) P-C4' energy: -91.317 flat angles C4'-P-C4' energy: -102.353 flat angles P-C4'-P energy: -64.715 tors. eta vs tors. theta energy: -141.449 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1509.093261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.093261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.007719 (E_RNA) where: Base-Base interactions energy: -1046.958 where: short stacking energy: -431.409 Base-Backbone interact. energy: -2.028 local terms energy: -464.021827 where: bonds (distance) C4'-P energy: -81.316 bonds (distance) P-C4' energy: -91.196 flat angles C4'-P-C4' energy: -91.520 flat angles P-C4'-P energy: -61.488 tors. eta vs tors. theta energy: -138.503 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: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1399.442410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.442410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.001404 (E_RNA) where: Base-Base interactions energy: -960.254 where: short stacking energy: -404.263 Base-Backbone interact. energy: -1.772 local terms energy: -437.975204 where: bonds (distance) C4'-P energy: -80.290 bonds (distance) P-C4' energy: -79.053 flat angles C4'-P-C4' energy: -90.238 flat angles P-C4'-P energy: -69.101 tors. eta vs tors. theta energy: -119.294 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: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1293.921222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.921222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.545187 (E_RNA) where: Base-Base interactions energy: -864.968 where: short stacking energy: -363.420 Base-Backbone interact. energy: -2.573 local terms energy: -427.004285 where: bonds (distance) C4'-P energy: -89.507 bonds (distance) P-C4' energy: -87.409 flat angles C4'-P-C4' energy: -85.089 flat angles P-C4'-P energy: -54.954 tors. eta vs tors. theta energy: -110.045 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: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1152.901967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.901967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.036024 (E_RNA) where: Base-Base interactions energy: -767.133 where: short stacking energy: -327.425 Base-Backbone interact. energy: -2.389 local terms energy: -384.514216 where: bonds (distance) C4'-P energy: -78.653 bonds (distance) P-C4' energy: -71.102 flat angles C4'-P-C4' energy: -80.189 flat angles P-C4'-P energy: -59.046 tors. eta vs tors. theta energy: -95.525 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1118.779417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.779417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.883329 (E_RNA) where: Base-Base interactions energy: -740.306 where: short stacking energy: -311.545 Base-Backbone interact. energy: 1.438 local terms energy: -381.015721 where: bonds (distance) C4'-P energy: -68.344 bonds (distance) P-C4' energy: -73.853 flat angles C4'-P-C4' energy: -82.676 flat angles P-C4'-P energy: -61.222 tors. eta vs tors. theta energy: -94.921 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -972.074777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.074777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.021824 (E_RNA) where: Base-Base interactions energy: -631.928 where: short stacking energy: -277.519 Base-Backbone interact. energy: 0.677 local terms energy: -343.771233 where: bonds (distance) C4'-P energy: -83.979 bonds (distance) P-C4' energy: -61.815 flat angles C4'-P-C4' energy: -66.439 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -86.048 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -974.890266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.890266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.626923 (E_RNA) where: Base-Base interactions energy: -628.765 where: short stacking energy: -285.249 Base-Backbone interact. energy: 1.743 local terms energy: -350.604687 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -78.325 flat angles C4'-P-C4' energy: -73.090 flat angles P-C4'-P energy: -55.258 tors. eta vs tors. theta energy: -79.009 Dist. restrs. and SS energy: 2.737 (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: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -929.211062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.211062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.275625 (E_RNA) where: Base-Base interactions energy: -605.163 where: short stacking energy: -271.284 Base-Backbone interact. energy: -0.843 local terms energy: -327.270387 where: bonds (distance) C4'-P energy: -57.735 bonds (distance) P-C4' energy: -78.977 flat angles C4'-P-C4' energy: -64.006 flat angles P-C4'-P energy: -49.284 tors. eta vs tors. theta energy: -77.269 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: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -901.873165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.873165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.660366 (E_RNA) where: Base-Base interactions energy: -584.838 where: short stacking energy: -259.292 Base-Backbone interact. energy: -0.608 local terms energy: -318.214782 where: bonds (distance) C4'-P energy: -82.349 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -73.445 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -65.664 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: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1540.202747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.202747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.899320 (E_RNA) where: Base-Base interactions energy: -1058.101 where: short stacking energy: -452.121 Base-Backbone interact. energy: -1.052 local terms energy: -485.746731 where: bonds (distance) C4'-P energy: -82.045 bonds (distance) P-C4' energy: -91.151 flat angles C4'-P-C4' energy: -99.908 flat angles P-C4'-P energy: -66.909 tors. eta vs tors. theta energy: -145.733 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: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1493.900032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.900032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.151339 (E_RNA) where: Base-Base interactions energy: -1048.674 where: short stacking energy: -423.766 Base-Backbone interact. energy: -1.326 local terms energy: -449.151204 where: bonds (distance) C4'-P energy: -78.465 bonds (distance) P-C4' energy: -83.841 flat angles C4'-P-C4' energy: -93.925 flat angles P-C4'-P energy: -67.514 tors. eta vs tors. theta energy: -125.406 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1386.301953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.301953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.319246 (E_RNA) where: Base-Base interactions energy: -955.448 where: short stacking energy: -412.731 Base-Backbone interact. energy: -0.317 local terms energy: -431.554258 where: bonds (distance) C4'-P energy: -83.756 bonds (distance) P-C4' energy: -80.534 flat angles C4'-P-C4' energy: -84.554 flat angles P-C4'-P energy: -63.485 tors. eta vs tors. theta energy: -119.225 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1280.604281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.604281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.451940 (E_RNA) where: Base-Base interactions energy: -858.597 where: short stacking energy: -380.861 Base-Backbone interact. energy: -0.667 local terms energy: -422.188272 where: bonds (distance) C4'-P energy: -72.231 bonds (distance) P-C4' energy: -78.226 flat angles C4'-P-C4' energy: -96.584 flat angles P-C4'-P energy: -61.180 tors. eta vs tors. theta energy: -113.967 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: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1162.485080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.485080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.484051 (E_RNA) where: Base-Base interactions energy: -787.889 where: short stacking energy: -353.474 Base-Backbone interact. energy: -2.426 local terms energy: -373.169142 where: bonds (distance) C4'-P energy: -66.200 bonds (distance) P-C4' energy: -82.052 flat angles C4'-P-C4' energy: -66.420 flat angles P-C4'-P energy: -53.061 tors. eta vs tors. theta energy: -105.436 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1047.091005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.091005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.448082 (E_RNA) where: Base-Base interactions energy: -672.655 where: short stacking energy: -292.084 Base-Backbone interact. energy: 1.028 local terms energy: -377.820561 where: bonds (distance) C4'-P energy: -73.631 bonds (distance) P-C4' energy: -82.213 flat angles C4'-P-C4' energy: -95.278 flat angles P-C4'-P energy: -54.402 tors. eta vs tors. theta energy: -72.296 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: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1025.674214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.674214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.835879 (E_RNA) where: Base-Base interactions energy: -666.153 where: short stacking energy: -292.808 Base-Backbone interact. energy: -1.481 local terms energy: -361.201835 where: bonds (distance) C4'-P energy: -74.116 bonds (distance) P-C4' energy: -86.445 flat angles C4'-P-C4' energy: -76.961 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -77.217 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: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -963.227561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.227561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.208430 (E_RNA) where: Base-Base interactions energy: -611.671 where: short stacking energy: -259.352 Base-Backbone interact. energy: -0.488 local terms energy: -357.050061 where: bonds (distance) C4'-P energy: -65.152 bonds (distance) P-C4' energy: -87.292 flat angles C4'-P-C4' energy: -83.277 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -79.227 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -923.698690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.698690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.642135 (E_RNA) where: Base-Base interactions energy: -615.042 where: short stacking energy: -255.848 Base-Backbone interact. energy: 3.308 local terms energy: -313.908008 where: bonds (distance) C4'-P energy: -64.967 bonds (distance) P-C4' energy: -78.035 flat angles C4'-P-C4' energy: -69.056 flat angles P-C4'-P energy: -55.775 tors. eta vs tors. theta energy: -46.076 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -908.890163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.890163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.320584 (E_RNA) where: Base-Base interactions energy: -590.351 where: short stacking energy: -246.618 Base-Backbone interact. energy: 0.458 local terms energy: -321.427133 where: bonds (distance) C4'-P energy: -62.577 bonds (distance) P-C4' energy: -74.333 flat angles C4'-P-C4' energy: -68.005 flat angles P-C4'-P energy: -47.691 tors. eta vs tors. theta energy: -68.821 Dist. restrs. and SS energy: 2.430 (S_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: 195 Temperature: 0.900000 Total energy: -1551.177545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.177545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.075632 (E_RNA) where: Base-Base interactions energy: -1079.415 where: short stacking energy: -453.282 Base-Backbone interact. energy: 1.854 local terms energy: -479.514565 where: bonds (distance) C4'-P energy: -85.493 bonds (distance) P-C4' energy: -93.906 flat angles C4'-P-C4' energy: -91.256 flat angles P-C4'-P energy: -67.815 tors. eta vs tors. theta energy: -141.045 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1500.093340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.093340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.244826 (E_RNA) where: Base-Base interactions energy: -1053.278 where: short stacking energy: -432.809 Base-Backbone interact. energy: -0.801 local terms energy: -453.166352 where: bonds (distance) C4'-P energy: -77.037 bonds (distance) P-C4' energy: -82.615 flat angles C4'-P-C4' energy: -96.821 flat angles P-C4'-P energy: -57.680 tors. eta vs tors. theta energy: -139.013 Dist. restrs. and SS energy: 7.151 (S_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: 195 Temperature: 1.000000 Total energy: -1355.045708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.045708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.165705 (E_RNA) where: Base-Base interactions energy: -910.237 where: short stacking energy: -391.729 Base-Backbone interact. energy: -2.140 local terms energy: -443.788636 where: bonds (distance) C4'-P energy: -80.883 bonds (distance) P-C4' energy: -87.680 flat angles C4'-P-C4' energy: -97.002 flat angles P-C4'-P energy: -52.833 tors. eta vs tors. theta energy: -125.390 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1283.994158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.994158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.604475 (E_RNA) where: Base-Base interactions energy: -890.702 where: short stacking energy: -381.570 Base-Backbone interact. energy: -1.826 local terms energy: -392.076674 where: bonds (distance) C4'-P energy: -58.142 bonds (distance) P-C4' energy: -77.751 flat angles C4'-P-C4' energy: -85.779 flat angles P-C4'-P energy: -56.198 tors. eta vs tors. theta energy: -114.206 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1172.495553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.495553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.987770 (E_RNA) where: Base-Base interactions energy: -756.946 where: short stacking energy: -330.765 Base-Backbone interact. energy: -1.636 local terms energy: -415.406337 where: bonds (distance) C4'-P energy: -79.175 bonds (distance) P-C4' energy: -77.018 flat angles C4'-P-C4' energy: -92.836 flat angles P-C4'-P energy: -63.170 tors. eta vs tors. theta energy: -103.207 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: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1074.116236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.116236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.153455 (E_RNA) where: Base-Base interactions energy: -726.083 where: short stacking energy: -318.073 Base-Backbone interact. energy: 0.349 local terms energy: -349.420055 where: bonds (distance) C4'-P energy: -59.372 bonds (distance) P-C4' energy: -71.141 flat angles C4'-P-C4' energy: -85.260 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -90.274 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: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1016.087537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.087537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.135842 (E_RNA) where: Base-Base interactions energy: -663.515 where: short stacking energy: -308.362 Base-Backbone interact. energy: -0.036 local terms energy: -354.585400 where: bonds (distance) C4'-P energy: -57.390 bonds (distance) P-C4' energy: -76.291 flat angles C4'-P-C4' energy: -78.176 flat angles P-C4'-P energy: -53.305 tors. eta vs tors. theta energy: -89.424 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -976.197496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.197496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.194419 (E_RNA) where: Base-Base interactions energy: -645.458 where: short stacking energy: -303.736 Base-Backbone interact. energy: 5.692 local terms energy: -338.428305 where: bonds (distance) C4'-P energy: -73.633 bonds (distance) P-C4' energy: -61.081 flat angles C4'-P-C4' energy: -79.524 flat angles P-C4'-P energy: -46.599 tors. eta vs tors. theta energy: -77.591 Dist. restrs. and SS energy: 1.997 (S_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: 195 Temperature: 1.300000 Total energy: -897.858481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.858481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.168196 (E_RNA) where: Base-Base interactions energy: -575.220 where: short stacking energy: -241.784 Base-Backbone interact. energy: -1.247 local terms energy: -322.701109 where: bonds (distance) C4'-P energy: -71.430 bonds (distance) P-C4' energy: -64.243 flat angles C4'-P-C4' energy: -87.146 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -60.330 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -894.072725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.072725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.914939 (E_RNA) where: Base-Base interactions energy: -582.176 where: short stacking energy: -249.814 Base-Backbone interact. energy: -0.470 local terms energy: -315.269129 where: bonds (distance) C4'-P energy: -72.841 bonds (distance) P-C4' energy: -70.136 flat angles C4'-P-C4' energy: -69.374 flat angles P-C4'-P energy: -41.669 tors. eta vs tors. theta energy: -61.249 Dist. restrs. and SS energy: 3.842 (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: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1532.331321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.331321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.599531 (E_RNA) where: Base-Base interactions energy: -1062.171 where: short stacking energy: -438.199 Base-Backbone interact. energy: -1.409 local terms energy: -474.019517 where: bonds (distance) C4'-P energy: -85.872 bonds (distance) P-C4' energy: -89.443 flat angles C4'-P-C4' energy: -94.729 flat angles P-C4'-P energy: -68.521 tors. eta vs tors. theta energy: -135.455 Dist. restrs. and SS energy: 5.268 (S_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: 196 Temperature: 0.950000 Total energy: -1493.748707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.748707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.117492 (E_RNA) where: Base-Base interactions energy: -1058.977 where: short stacking energy: -415.200 Base-Backbone interact. energy: 0.291 local terms energy: -440.431370 where: bonds (distance) C4'-P energy: -75.944 bonds (distance) P-C4' energy: -86.958 flat angles C4'-P-C4' energy: -87.183 flat angles P-C4'-P energy: -58.187 tors. eta vs tors. theta energy: -132.160 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1321.427495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.427495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.433038 (E_RNA) where: Base-Base interactions energy: -876.886 where: short stacking energy: -370.435 Base-Backbone interact. energy: -1.511 local terms energy: -444.036546 where: bonds (distance) C4'-P energy: -85.575 bonds (distance) P-C4' energy: -94.819 flat angles C4'-P-C4' energy: -87.852 flat angles P-C4'-P energy: -59.552 tors. eta vs tors. theta energy: -116.238 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: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1297.886500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.886500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.317749 (E_RNA) where: Base-Base interactions energy: -886.339 where: short stacking energy: -376.222 Base-Backbone interact. energy: 0.056 local terms energy: -412.035113 where: bonds (distance) C4'-P energy: -85.537 bonds (distance) P-C4' energy: -71.847 flat angles C4'-P-C4' energy: -84.608 flat angles P-C4'-P energy: -54.757 tors. eta vs tors. theta energy: -115.286 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: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1168.614621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.614621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.212514 (E_RNA) where: Base-Base interactions energy: -765.315 where: short stacking energy: -340.804 Base-Backbone interact. energy: 1.556 local terms energy: -405.453022 where: bonds (distance) C4'-P energy: -85.185 bonds (distance) P-C4' energy: -77.432 flat angles C4'-P-C4' energy: -88.255 flat angles P-C4'-P energy: -57.328 tors. eta vs tors. theta energy: -97.253 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: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1054.243296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.243296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.082661 (E_RNA) where: Base-Base interactions energy: -706.977 where: short stacking energy: -308.490 Base-Backbone interact. energy: -2.337 local terms energy: -347.768948 where: bonds (distance) C4'-P energy: -64.232 bonds (distance) P-C4' energy: -72.076 flat angles C4'-P-C4' energy: -74.196 flat angles P-C4'-P energy: -56.619 tors. eta vs tors. theta energy: -80.645 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -998.847055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.847055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.591120 (E_RNA) where: Base-Base interactions energy: -640.017 where: short stacking energy: -286.146 Base-Backbone interact. energy: -2.094 local terms energy: -359.480310 where: bonds (distance) C4'-P energy: -72.368 bonds (distance) P-C4' energy: -87.678 flat angles C4'-P-C4' energy: -69.792 flat angles P-C4'-P energy: -51.583 tors. eta vs tors. theta energy: -78.060 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -947.530406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.530406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.274091 (E_RNA) where: Base-Base interactions energy: -603.204 where: short stacking energy: -273.775 Base-Backbone interact. energy: 0.993 local terms energy: -349.063776 where: bonds (distance) C4'-P energy: -72.675 bonds (distance) P-C4' energy: -63.472 flat angles C4'-P-C4' energy: -80.226 flat angles P-C4'-P energy: -56.967 tors. eta vs tors. theta energy: -75.724 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -908.842075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.842075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.878838 (E_RNA) where: Base-Base interactions energy: -608.371 where: short stacking energy: -249.365 Base-Backbone interact. energy: 1.033 local terms energy: -303.541025 where: bonds (distance) C4'-P energy: -62.283 bonds (distance) P-C4' energy: -71.286 flat angles C4'-P-C4' energy: -63.068 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -61.529 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: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -869.747012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.747012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.687173 (E_RNA) where: Base-Base interactions energy: -550.322 where: short stacking energy: -237.231 Base-Backbone interact. energy: 0.330 local terms energy: -323.695158 where: bonds (distance) C4'-P energy: -81.765 bonds (distance) P-C4' energy: -68.488 flat angles C4'-P-C4' energy: -77.264 flat angles P-C4'-P energy: -49.769 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1545.374398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.374398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.427008 (E_RNA) where: Base-Base interactions energy: -1052.697 where: short stacking energy: -459.128 Base-Backbone interact. energy: -0.890 local terms energy: -496.839471 where: bonds (distance) C4'-P energy: -88.333 bonds (distance) P-C4' energy: -88.566 flat angles C4'-P-C4' energy: -105.424 flat angles P-C4'-P energy: -67.894 tors. eta vs tors. theta energy: -146.623 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1485.610723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.610723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.117850 (E_RNA) where: Base-Base interactions energy: -1039.408 where: short stacking energy: -419.551 Base-Backbone interact. energy: 0.282 local terms energy: -452.992034 where: bonds (distance) C4'-P energy: -79.686 bonds (distance) P-C4' energy: -82.582 flat angles C4'-P-C4' energy: -95.268 flat angles P-C4'-P energy: -58.939 tors. eta vs tors. theta energy: -136.518 Dist. restrs. and SS energy: 6.507 (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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1326.757469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.757469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.558002 (E_RNA) where: Base-Base interactions energy: -883.338 where: short stacking energy: -386.113 Base-Backbone interact. energy: -3.026 local terms energy: -441.193978 where: bonds (distance) C4'-P energy: -88.219 bonds (distance) P-C4' energy: -74.005 flat angles C4'-P-C4' energy: -97.976 flat angles P-C4'-P energy: -64.655 tors. eta vs tors. theta energy: -116.339 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: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1309.655327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.655327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.617736 (E_RNA) where: Base-Base interactions energy: -885.524 where: short stacking energy: -384.801 Base-Backbone interact. energy: -1.461 local terms energy: -423.633480 where: bonds (distance) C4'-P energy: -75.397 bonds (distance) P-C4' energy: -77.331 flat angles C4'-P-C4' energy: -93.562 flat angles P-C4'-P energy: -64.991 tors. eta vs tors. theta energy: -112.352 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: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1228.802210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.802210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.411074 (E_RNA) where: Base-Base interactions energy: -816.372 where: short stacking energy: -372.146 Base-Backbone interact. energy: 3.096 local terms energy: -416.134640 where: bonds (distance) C4'-P energy: -90.699 bonds (distance) P-C4' energy: -78.617 flat angles C4'-P-C4' energy: -79.583 flat angles P-C4'-P energy: -52.945 tors. eta vs tors. theta energy: -114.289 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1054.852896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.852896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.214362 (E_RNA) where: Base-Base interactions energy: -689.801 where: short stacking energy: -318.112 Base-Backbone interact. energy: 2.099 local terms energy: -368.511511 where: bonds (distance) C4'-P energy: -76.135 bonds (distance) P-C4' energy: -75.945 flat angles C4'-P-C4' energy: -81.745 flat angles P-C4'-P energy: -49.129 tors. eta vs tors. theta energy: -85.557 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -996.881829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.881829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.773147 (E_RNA) where: Base-Base interactions energy: -646.031 where: short stacking energy: -284.066 Base-Backbone interact. energy: -0.840 local terms energy: -351.901387 where: bonds (distance) C4'-P energy: -68.729 bonds (distance) P-C4' energy: -74.889 flat angles C4'-P-C4' energy: -75.706 flat angles P-C4'-P energy: -50.552 tors. eta vs tors. theta energy: -82.025 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: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -942.211574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.211574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.086246 (E_RNA) where: Base-Base interactions energy: -604.966 where: short stacking energy: -261.401 Base-Backbone interact. energy: 0.855 local terms energy: -346.974528 where: bonds (distance) C4'-P energy: -79.088 bonds (distance) P-C4' energy: -77.110 flat angles C4'-P-C4' energy: -69.670 flat angles P-C4'-P energy: -43.941 tors. eta vs tors. theta energy: -77.165 Dist. restrs. and SS energy: 8.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -910.106889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.106889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.026219 (E_RNA) where: Base-Base interactions energy: -589.180 where: short stacking energy: -249.142 Base-Backbone interact. energy: -2.919 local terms energy: -322.927913 where: bonds (distance) C4'-P energy: -80.333 bonds (distance) P-C4' energy: -75.228 flat angles C4'-P-C4' energy: -68.901 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -63.780 Dist. restrs. and SS energy: 4.919 (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: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -877.038372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.038372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.549583 (E_RNA) where: Base-Base interactions energy: -560.494 where: short stacking energy: -245.458 Base-Backbone interact. energy: -1.512 local terms energy: -317.543732 where: bonds (distance) C4'-P energy: -71.628 bonds (distance) P-C4' energy: -66.132 flat angles C4'-P-C4' energy: -80.859 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -60.990 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1540.447414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.447414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.359556 (E_RNA) where: Base-Base interactions energy: -1053.568 where: short stacking energy: -463.949 Base-Backbone interact. energy: 1.653 local terms energy: -493.444307 where: bonds (distance) C4'-P energy: -84.720 bonds (distance) P-C4' energy: -89.292 flat angles C4'-P-C4' energy: -101.068 flat angles P-C4'-P energy: -75.358 tors. eta vs tors. theta energy: -143.006 Dist. restrs. and SS energy: 4.912 (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: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1481.812046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.812046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.141877 (E_RNA) where: Base-Base interactions energy: -1037.871 where: short stacking energy: -413.502 Base-Backbone interact. energy: 1.303 local terms energy: -455.574173 where: bonds (distance) C4'-P energy: -72.038 bonds (distance) P-C4' energy: -88.624 flat angles C4'-P-C4' energy: -95.384 flat angles P-C4'-P energy: -67.096 tors. eta vs tors. theta energy: -132.433 Dist. restrs. and SS energy: 10.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1336.663347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.663347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.322746 (E_RNA) where: Base-Base interactions energy: -906.702 where: short stacking energy: -369.917 Base-Backbone interact. energy: -3.454 local terms energy: -429.166253 where: bonds (distance) C4'-P energy: -86.801 bonds (distance) P-C4' energy: -77.872 flat angles C4'-P-C4' energy: -88.408 flat angles P-C4'-P energy: -62.744 tors. eta vs tors. theta energy: -113.340 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: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1292.755350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.755350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.373890 (E_RNA) where: Base-Base interactions energy: -871.091 where: short stacking energy: -384.669 Base-Backbone interact. energy: 1.961 local terms energy: -424.244067 where: bonds (distance) C4'-P energy: -76.391 bonds (distance) P-C4' energy: -80.597 flat angles C4'-P-C4' energy: -89.603 flat angles P-C4'-P energy: -55.557 tors. eta vs tors. theta energy: -122.097 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: 198 Temperature: 1.100000 Total energy: -1225.916054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.916054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.403154 (E_RNA) where: Base-Base interactions energy: -811.965 where: short stacking energy: -357.097 Base-Backbone interact. energy: -1.504 local terms energy: -412.933470 where: bonds (distance) C4'-P energy: -75.340 bonds (distance) P-C4' energy: -88.561 flat angles C4'-P-C4' energy: -90.486 flat angles P-C4'-P energy: -48.452 tors. eta vs tors. theta energy: -110.095 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: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1063.848484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.848484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.544212 (E_RNA) where: Base-Base interactions energy: -699.652 where: short stacking energy: -332.145 Base-Backbone interact. energy: 0.844 local terms energy: -367.736070 where: bonds (distance) C4'-P energy: -86.733 bonds (distance) P-C4' energy: -63.554 flat angles C4'-P-C4' energy: -78.172 flat angles P-C4'-P energy: -55.259 tors. eta vs tors. theta energy: -84.019 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1016.603601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.603601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.690341 (E_RNA) where: Base-Base interactions energy: -676.279 where: short stacking energy: -287.582 Base-Backbone interact. energy: -0.126 local terms energy: -341.285645 where: bonds (distance) C4'-P energy: -61.509 bonds (distance) P-C4' energy: -78.834 flat angles C4'-P-C4' energy: -71.615 flat angles P-C4'-P energy: -47.267 tors. eta vs tors. theta energy: -82.061 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -961.711712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.711712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.806720 (E_RNA) where: Base-Base interactions energy: -635.762 where: short stacking energy: -277.071 Base-Backbone interact. energy: -2.957 local terms energy: -326.087956 where: bonds (distance) C4'-P energy: -73.389 bonds (distance) P-C4' energy: -74.647 flat angles C4'-P-C4' energy: -67.957 flat angles P-C4'-P energy: -47.817 tors. eta vs tors. theta energy: -62.278 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -896.761054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.761054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.765872 (E_RNA) where: Base-Base interactions energy: -564.073 where: short stacking energy: -255.563 Base-Backbone interact. energy: -0.302 local terms energy: -336.390077 where: bonds (distance) C4'-P energy: -62.003 bonds (distance) P-C4' energy: -81.024 flat angles C4'-P-C4' energy: -68.632 flat angles P-C4'-P energy: -57.207 tors. eta vs tors. theta energy: -67.524 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -862.076386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.076386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.196948 (E_RNA) where: Base-Base interactions energy: -556.357 where: short stacking energy: -238.629 Base-Backbone interact. energy: 1.323 local terms energy: -308.162388 where: bonds (distance) C4'-P energy: -73.749 bonds (distance) P-C4' energy: -59.129 flat angles C4'-P-C4' energy: -68.601 flat angles P-C4'-P energy: -51.632 tors. eta vs tors. theta energy: -55.052 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: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1539.105865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.105865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.919835 (E_RNA) where: Base-Base interactions energy: -1060.528 where: short stacking energy: -429.531 Base-Backbone interact. energy: 1.074 local terms energy: -485.465402 where: bonds (distance) C4'-P energy: -83.695 bonds (distance) P-C4' energy: -95.489 flat angles C4'-P-C4' energy: -103.077 flat angles P-C4'-P energy: -60.304 tors. eta vs tors. theta energy: -142.901 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1482.561177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.561177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.005958 (E_RNA) where: Base-Base interactions energy: -1027.573 where: short stacking energy: -414.106 Base-Backbone interact. energy: 0.700 local terms energy: -465.133062 where: bonds (distance) C4'-P energy: -83.595 bonds (distance) P-C4' energy: -74.547 flat angles C4'-P-C4' energy: -96.256 flat angles P-C4'-P energy: -72.790 tors. eta vs tors. theta energy: -137.944 Dist. restrs. and SS energy: 9.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1360.068725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.068725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.714023 (E_RNA) where: Base-Base interactions energy: -920.801 where: short stacking energy: -383.292 Base-Backbone interact. energy: -0.471 local terms energy: -439.441978 where: bonds (distance) C4'-P energy: -85.068 bonds (distance) P-C4' energy: -91.080 flat angles C4'-P-C4' energy: -91.252 flat angles P-C4'-P energy: -60.875 tors. eta vs tors. theta energy: -111.167 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: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1292.788598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.788598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.547772 (E_RNA) where: Base-Base interactions energy: -871.288 where: short stacking energy: -366.111 Base-Backbone interact. energy: -1.554 local terms energy: -420.705398 where: bonds (distance) C4'-P energy: -84.691 bonds (distance) P-C4' energy: -83.089 flat angles C4'-P-C4' energy: -91.356 flat angles P-C4'-P energy: -53.223 tors. eta vs tors. theta energy: -108.346 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1218.109429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.109429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.896855 (E_RNA) where: Base-Base interactions energy: -814.918 where: short stacking energy: -355.370 Base-Backbone interact. energy: 0.263 local terms energy: -404.242677 where: bonds (distance) C4'-P energy: -70.619 bonds (distance) P-C4' energy: -78.699 flat angles C4'-P-C4' energy: -94.011 flat angles P-C4'-P energy: -56.761 tors. eta vs tors. theta energy: -104.152 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: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1067.279798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.279798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.260485 (E_RNA) where: Base-Base interactions energy: -709.382 where: short stacking energy: -309.285 Base-Backbone interact. energy: 0.038 local terms energy: -358.915808 where: bonds (distance) C4'-P energy: -79.497 bonds (distance) P-C4' energy: -74.794 flat angles C4'-P-C4' energy: -80.468 flat angles P-C4'-P energy: -43.840 tors. eta vs tors. theta energy: -80.318 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: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1009.467111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.467111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.970011 (E_RNA) where: Base-Base interactions energy: -638.175 where: short stacking energy: -284.630 Base-Backbone interact. energy: -1.753 local terms energy: -371.041358 where: bonds (distance) C4'-P energy: -83.079 bonds (distance) P-C4' energy: -75.259 flat angles C4'-P-C4' energy: -70.353 flat angles P-C4'-P energy: -62.488 tors. eta vs tors. theta energy: -79.862 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -978.843685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.843685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.845256 (E_RNA) where: Base-Base interactions energy: -626.342 where: short stacking energy: -272.122 Base-Backbone interact. energy: -3.608 local terms energy: -349.896037 where: bonds (distance) C4'-P energy: -69.028 bonds (distance) P-C4' energy: -72.839 flat angles C4'-P-C4' energy: -86.040 flat angles P-C4'-P energy: -60.927 tors. eta vs tors. theta energy: -61.061 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -929.430008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.430008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.175538 (E_RNA) where: Base-Base interactions energy: -620.175 where: short stacking energy: -263.399 Base-Backbone interact. energy: -0.175 local terms energy: -310.825436 where: bonds (distance) C4'-P energy: -78.376 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -67.439 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -73.578 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -870.669223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.669223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.110264 (E_RNA) where: Base-Base interactions energy: -568.357 where: short stacking energy: -223.842 Base-Backbone interact. energy: 5.069 local terms energy: -308.822503 where: bonds (distance) C4'-P energy: -67.132 bonds (distance) P-C4' energy: -71.127 flat angles C4'-P-C4' energy: -81.747 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -50.416 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: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1557.853764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.853764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.338876 (E_RNA) where: Base-Base interactions energy: -1056.870 where: short stacking energy: -461.264 Base-Backbone interact. energy: -0.690 local terms energy: -504.778966 where: bonds (distance) C4'-P energy: -88.088 bonds (distance) P-C4' energy: -91.661 flat angles C4'-P-C4' energy: -101.647 flat angles P-C4'-P energy: -77.289 tors. eta vs tors. theta energy: -146.096 Dist. restrs. and SS energy: 4.485 (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: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1475.962286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.962286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.303126 (E_RNA) where: Base-Base interactions energy: -1023.122 where: short stacking energy: -419.175 Base-Backbone interact. energy: -0.764 local terms energy: -461.416970 where: bonds (distance) C4'-P energy: -82.145 bonds (distance) P-C4' energy: -83.871 flat angles C4'-P-C4' energy: -93.422 flat angles P-C4'-P energy: -68.852 tors. eta vs tors. theta energy: -133.126 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: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1348.300048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.300048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.670061 (E_RNA) where: Base-Base interactions energy: -905.011 where: short stacking energy: -401.007 Base-Backbone interact. energy: -2.412 local terms energy: -442.246719 where: bonds (distance) C4'-P energy: -79.282 bonds (distance) P-C4' energy: -87.076 flat angles C4'-P-C4' energy: -91.886 flat angles P-C4'-P energy: -55.639 tors. eta vs tors. theta energy: -128.363 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: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1248.148574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.148574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.573586 (E_RNA) where: Base-Base interactions energy: -838.225 where: short stacking energy: -369.604 Base-Backbone interact. energy: 0.438 local terms energy: -411.786652 where: bonds (distance) C4'-P energy: -66.915 bonds (distance) P-C4' energy: -78.024 flat angles C4'-P-C4' energy: -90.486 flat angles P-C4'-P energy: -68.748 tors. eta vs tors. theta energy: -107.613 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1269.616154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.616154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.865673 (E_RNA) where: Base-Base interactions energy: -866.778 where: short stacking energy: -367.249 Base-Backbone interact. energy: 2.471 local terms energy: -406.558231 where: bonds (distance) C4'-P energy: -80.227 bonds (distance) P-C4' energy: -84.386 flat angles C4'-P-C4' energy: -83.716 flat angles P-C4'-P energy: -49.094 tors. eta vs tors. theta energy: -109.135 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: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1058.939315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.939315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.339057 (E_RNA) where: Base-Base interactions energy: -711.844 where: short stacking energy: -330.404 Base-Backbone interact. energy: 0.135 local terms energy: -348.630020 where: bonds (distance) C4'-P energy: -73.057 bonds (distance) P-C4' energy: -74.673 flat angles C4'-P-C4' energy: -83.397 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -76.126 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1008.417990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.417990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.084590 (E_RNA) where: Base-Base interactions energy: -640.404 where: short stacking energy: -282.946 Base-Backbone interact. energy: -1.740 local terms energy: -366.940290 where: bonds (distance) C4'-P energy: -63.670 bonds (distance) P-C4' energy: -89.592 flat angles C4'-P-C4' energy: -85.107 flat angles P-C4'-P energy: -52.108 tors. eta vs tors. theta energy: -76.463 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: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -971.446288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.446288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.864460 (E_RNA) where: Base-Base interactions energy: -623.899 where: short stacking energy: -274.760 Base-Backbone interact. energy: 4.615 local terms energy: -353.580256 where: bonds (distance) C4'-P energy: -57.358 bonds (distance) P-C4' energy: -76.934 flat angles C4'-P-C4' energy: -77.596 flat angles P-C4'-P energy: -65.525 tors. eta vs tors. theta energy: -76.167 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: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -886.118140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.118140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.266748 (E_RNA) where: Base-Base interactions energy: -568.591 where: short stacking energy: -236.666 Base-Backbone interact. energy: -2.045 local terms energy: -320.631002 where: bonds (distance) C4'-P energy: -61.659 bonds (distance) P-C4' energy: -91.925 flat angles C4'-P-C4' energy: -71.875 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -59.663 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -868.242272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.242272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.941803 (E_RNA) where: Base-Base interactions energy: -583.164 where: short stacking energy: -243.640 Base-Backbone interact. energy: -3.493 local terms energy: -291.284666 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -59.653 flat angles C4'-P-C4' energy: -63.557 flat angles P-C4'-P energy: -45.824 tors. eta vs tors. theta energy: -67.265 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1544.992958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.992958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.564766 (E_RNA) where: Base-Base interactions energy: -1055.275 where: short stacking energy: -434.576 Base-Backbone interact. energy: -1.554 local terms energy: -492.735014 where: bonds (distance) C4'-P energy: -85.961 bonds (distance) P-C4' energy: -94.292 flat angles C4'-P-C4' energy: -106.002 flat angles P-C4'-P energy: -56.919 tors. eta vs tors. theta energy: -149.561 Dist. restrs. and SS energy: 4.572 (S_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: 201 Temperature: 0.950000 Total energy: -1475.028168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.028168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.684125 (E_RNA) where: Base-Base interactions energy: -1028.169 where: short stacking energy: -417.127 Base-Backbone interact. energy: -1.205 local terms energy: -453.309976 where: bonds (distance) C4'-P energy: -84.271 bonds (distance) P-C4' energy: -84.965 flat angles C4'-P-C4' energy: -95.595 flat angles P-C4'-P energy: -61.495 tors. eta vs tors. theta energy: -126.984 Dist. restrs. and SS energy: 7.656 (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: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1352.888325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.888325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.226479 (E_RNA) where: Base-Base interactions energy: -932.658 where: short stacking energy: -393.972 Base-Backbone interact. energy: -2.234 local terms energy: -420.334347 where: bonds (distance) C4'-P energy: -77.796 bonds (distance) P-C4' energy: -75.546 flat angles C4'-P-C4' energy: -92.542 flat angles P-C4'-P energy: -57.042 tors. eta vs tors. theta energy: -117.408 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: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1301.434934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.434934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.088894 (E_RNA) where: Base-Base interactions energy: -877.814 where: short stacking energy: -399.648 Base-Backbone interact. energy: -1.915 local terms energy: -422.360258 where: bonds (distance) C4'-P energy: -78.622 bonds (distance) P-C4' energy: -76.980 flat angles C4'-P-C4' energy: -85.134 flat angles P-C4'-P energy: -54.693 tors. eta vs tors. theta energy: -126.931 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1229.637852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.637852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.564070 (E_RNA) where: Base-Base interactions energy: -804.803 where: short stacking energy: -361.656 Base-Backbone interact. energy: -0.487 local terms energy: -425.274131 where: bonds (distance) C4'-P energy: -73.781 bonds (distance) P-C4' energy: -90.972 flat angles C4'-P-C4' energy: -93.858 flat angles P-C4'-P energy: -57.905 tors. eta vs tors. theta energy: -108.758 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: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1088.679290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.679290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.754045 (E_RNA) where: Base-Base interactions energy: -692.141 where: short stacking energy: -325.322 Base-Backbone interact. energy: -2.384 local terms energy: -396.228708 where: bonds (distance) C4'-P energy: -72.715 bonds (distance) P-C4' energy: -79.476 flat angles C4'-P-C4' energy: -94.713 flat angles P-C4'-P energy: -59.951 tors. eta vs tors. theta energy: -89.373 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1011.325397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.325397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.604523 (E_RNA) where: Base-Base interactions energy: -649.641 where: short stacking energy: -291.272 Base-Backbone interact. energy: 1.021 local terms energy: -363.983862 where: bonds (distance) C4'-P energy: -65.956 bonds (distance) P-C4' energy: -81.770 flat angles C4'-P-C4' energy: -92.368 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -88.298 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -934.114848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.114848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.333312 (E_RNA) where: Base-Base interactions energy: -608.321 where: short stacking energy: -264.217 Base-Backbone interact. energy: 3.855 local terms energy: -333.867279 where: bonds (distance) C4'-P energy: -76.466 bonds (distance) P-C4' energy: -69.972 flat angles C4'-P-C4' energy: -70.875 flat angles P-C4'-P energy: -52.764 tors. eta vs tors. theta energy: -63.789 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -956.111035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.111035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.718107 (E_RNA) where: Base-Base interactions energy: -612.712 where: short stacking energy: -277.614 Base-Backbone interact. energy: -0.505 local terms energy: -343.501673 where: bonds (distance) C4'-P energy: -77.437 bonds (distance) P-C4' energy: -69.615 flat angles C4'-P-C4' energy: -78.121 flat angles P-C4'-P energy: -46.771 tors. eta vs tors. theta energy: -71.558 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: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -872.145395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.145395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.469612 (E_RNA) where: Base-Base interactions energy: -569.572 where: short stacking energy: -242.950 Base-Backbone interact. energy: -0.523 local terms energy: -304.374044 where: bonds (distance) C4'-P energy: -64.937 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -52.390 tors. eta vs tors. theta energy: -63.034 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1547.873501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.873501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.200963 (E_RNA) where: Base-Base interactions energy: -1058.357 where: short stacking energy: -439.684 Base-Backbone interact. energy: -2.739 local terms energy: -491.105275 where: bonds (distance) C4'-P energy: -86.252 bonds (distance) P-C4' energy: -92.377 flat angles C4'-P-C4' energy: -102.221 flat angles P-C4'-P energy: -63.675 tors. eta vs tors. theta energy: -146.581 Dist. restrs. and SS energy: 4.327 (S_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: 202 Temperature: 0.950000 Total energy: -1495.390092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.390092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.875515 (E_RNA) where: Base-Base interactions energy: -1026.460 where: short stacking energy: -436.981 Base-Backbone interact. energy: -1.017 local terms energy: -474.398514 where: bonds (distance) C4'-P energy: -76.683 bonds (distance) P-C4' energy: -92.514 flat angles C4'-P-C4' energy: -99.684 flat angles P-C4'-P energy: -65.809 tors. eta vs tors. theta energy: -139.709 Dist. restrs. and SS energy: 6.485 (S_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: 202 Temperature: 1.000000 Total energy: -1355.310043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.310043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.057535 (E_RNA) where: Base-Base interactions energy: -923.826 where: short stacking energy: -379.090 Base-Backbone interact. energy: -0.802 local terms energy: -433.428949 where: bonds (distance) C4'-P energy: -76.873 bonds (distance) P-C4' energy: -82.633 flat angles C4'-P-C4' energy: -94.716 flat angles P-C4'-P energy: -59.876 tors. eta vs tors. theta energy: -119.331 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: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1278.855006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.855006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.930204 (E_RNA) where: Base-Base interactions energy: -856.857 where: short stacking energy: -371.954 Base-Backbone interact. energy: -0.687 local terms energy: -422.386238 where: bonds (distance) C4'-P energy: -66.622 bonds (distance) P-C4' energy: -93.674 flat angles C4'-P-C4' energy: -80.526 flat angles P-C4'-P energy: -61.849 tors. eta vs tors. theta energy: -119.716 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: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1225.361174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.361174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.637489 (E_RNA) where: Base-Base interactions energy: -811.790 where: short stacking energy: -360.814 Base-Backbone interact. energy: -2.346 local terms energy: -413.501501 where: bonds (distance) C4'-P energy: -70.205 bonds (distance) P-C4' energy: -82.694 flat angles C4'-P-C4' energy: -92.424 flat angles P-C4'-P energy: -58.586 tors. eta vs tors. theta energy: -109.592 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: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1034.370245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.370245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.639038 (E_RNA) where: Base-Base interactions energy: -652.431 where: short stacking energy: -286.825 Base-Backbone interact. energy: -1.941 local terms energy: -381.266894 where: bonds (distance) C4'-P energy: -77.768 bonds (distance) P-C4' energy: -82.861 flat angles C4'-P-C4' energy: -80.970 flat angles P-C4'-P energy: -46.144 tors. eta vs tors. theta energy: -93.525 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: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -959.313158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.313158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.925888 (E_RNA) where: Base-Base interactions energy: -613.136 where: short stacking energy: -281.193 Base-Backbone interact. energy: -1.885 local terms energy: -345.904854 where: bonds (distance) C4'-P energy: -73.108 bonds (distance) P-C4' energy: -71.825 flat angles C4'-P-C4' energy: -68.801 flat angles P-C4'-P energy: -61.845 tors. eta vs tors. theta energy: -70.326 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: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -995.786402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.786402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.842764 (E_RNA) where: Base-Base interactions energy: -643.527 where: short stacking energy: -304.233 Base-Backbone interact. energy: 0.579 local terms energy: -353.894916 where: bonds (distance) C4'-P energy: -76.935 bonds (distance) P-C4' energy: -74.968 flat angles C4'-P-C4' energy: -68.841 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -92.933 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: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -911.959926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.959926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.554808 (E_RNA) where: Base-Base interactions energy: -594.007 where: short stacking energy: -253.588 Base-Backbone interact. energy: -0.472 local terms energy: -319.075509 where: bonds (distance) C4'-P energy: -60.864 bonds (distance) P-C4' energy: -62.966 flat angles C4'-P-C4' energy: -83.752 flat angles P-C4'-P energy: -46.312 tors. eta vs tors. theta energy: -65.182 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -908.184899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.184899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.911341 (E_RNA) where: Base-Base interactions energy: -608.034 where: short stacking energy: -257.798 Base-Backbone interact. energy: 2.394 local terms energy: -303.271327 where: bonds (distance) C4'-P energy: -67.455 bonds (distance) P-C4' energy: -73.586 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -45.064 tors. eta vs tors. theta energy: -59.144 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: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1554.190178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.190178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.336701 (E_RNA) where: Base-Base interactions energy: -1070.798 where: short stacking energy: -455.258 Base-Backbone interact. energy: -1.046 local terms energy: -488.492401 where: bonds (distance) C4'-P energy: -98.200 bonds (distance) P-C4' energy: -86.890 flat angles C4'-P-C4' energy: -97.264 flat angles P-C4'-P energy: -58.992 tors. eta vs tors. theta energy: -147.146 Dist. restrs. and SS energy: 6.147 (S_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: 203 Temperature: 0.950000 Total energy: -1476.002898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.002898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.768240 (E_RNA) where: Base-Base interactions energy: -1027.068 where: short stacking energy: -423.096 Base-Backbone interact. energy: 2.581 local terms energy: -458.281663 where: bonds (distance) C4'-P energy: -78.856 bonds (distance) P-C4' energy: -86.505 flat angles C4'-P-C4' energy: -102.520 flat angles P-C4'-P energy: -62.669 tors. eta vs tors. theta energy: -127.733 Dist. restrs. and SS energy: 6.765 (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: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1350.987697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.987697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.476825 (E_RNA) where: Base-Base interactions energy: -914.699 where: short stacking energy: -395.657 Base-Backbone interact. energy: -1.296 local terms energy: -435.481330 where: bonds (distance) C4'-P energy: -82.146 bonds (distance) P-C4' energy: -82.672 flat angles C4'-P-C4' energy: -92.559 flat angles P-C4'-P energy: -55.633 tors. eta vs tors. theta energy: -122.472 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: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1310.324055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.324055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.875071 (E_RNA) where: Base-Base interactions energy: -913.143 where: short stacking energy: -384.951 Base-Backbone interact. energy: -2.096 local terms energy: -395.635527 where: bonds (distance) C4'-P energy: -65.202 bonds (distance) P-C4' energy: -69.425 flat angles C4'-P-C4' energy: -87.919 flat angles P-C4'-P energy: -53.709 tors. eta vs tors. theta energy: -119.381 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: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1214.277531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.277531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.159755 (E_RNA) where: Base-Base interactions energy: -790.087 where: short stacking energy: -346.339 Base-Backbone interact. energy: -2.184 local terms energy: -422.889186 where: bonds (distance) C4'-P energy: -85.680 bonds (distance) P-C4' energy: -80.296 flat angles C4'-P-C4' energy: -91.863 flat angles P-C4'-P energy: -60.871 tors. eta vs tors. theta energy: -104.179 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: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1054.609685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.609685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.032494 (E_RNA) where: Base-Base interactions energy: -688.014 where: short stacking energy: -334.904 Base-Backbone interact. energy: -1.258 local terms energy: -365.759966 where: bonds (distance) C4'-P energy: -74.893 bonds (distance) P-C4' energy: -71.048 flat angles C4'-P-C4' energy: -76.350 flat angles P-C4'-P energy: -49.797 tors. eta vs tors. theta energy: -93.672 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: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1004.870925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.870925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.841605 (E_RNA) where: Base-Base interactions energy: -657.321 where: short stacking energy: -269.352 Base-Backbone interact. energy: -0.882 local terms energy: -348.638304 where: bonds (distance) C4'-P energy: -78.719 bonds (distance) P-C4' energy: -75.190 flat angles C4'-P-C4' energy: -71.736 flat angles P-C4'-P energy: -56.257 tors. eta vs tors. theta energy: -66.735 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -954.107297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.107297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.621935 (E_RNA) where: Base-Base interactions energy: -607.706 where: short stacking energy: -259.036 Base-Backbone interact. energy: 0.348 local terms energy: -348.263860 where: bonds (distance) C4'-P energy: -66.078 bonds (distance) P-C4' energy: -80.396 flat angles C4'-P-C4' energy: -76.024 flat angles P-C4'-P energy: -50.484 tors. eta vs tors. theta energy: -75.282 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: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -912.079094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.079094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.718456 (E_RNA) where: Base-Base interactions energy: -599.035 where: short stacking energy: -266.107 Base-Backbone interact. energy: -0.330 local terms energy: -314.353234 where: bonds (distance) C4'-P energy: -72.804 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -70.991 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -74.673 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -865.600693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.600693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.427160 (E_RNA) where: Base-Base interactions energy: -577.576 where: short stacking energy: -271.623 Base-Backbone interact. energy: -0.029 local terms energy: -289.821743 where: bonds (distance) C4'-P energy: -64.438 bonds (distance) P-C4' energy: -62.465 flat angles C4'-P-C4' energy: -78.520 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1529.904235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.904235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.968634 (E_RNA) where: Base-Base interactions energy: -1055.156 where: short stacking energy: -467.302 Base-Backbone interact. energy: -1.377 local terms energy: -479.435122 where: bonds (distance) C4'-P energy: -75.440 bonds (distance) P-C4' energy: -87.232 flat angles C4'-P-C4' energy: -97.807 flat angles P-C4'-P energy: -70.690 tors. eta vs tors. theta energy: -148.266 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1470.329885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.329885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.647987 (E_RNA) where: Base-Base interactions energy: -1028.383 where: short stacking energy: -421.879 Base-Backbone interact. energy: -0.313 local terms energy: -450.951520 where: bonds (distance) C4'-P energy: -79.717 bonds (distance) P-C4' energy: -92.963 flat angles C4'-P-C4' energy: -92.437 flat angles P-C4'-P energy: -55.182 tors. eta vs tors. theta energy: -130.653 Dist. restrs. and SS energy: 9.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1313.636923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.636923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.211237 (E_RNA) where: Base-Base interactions energy: -888.350 where: short stacking energy: -388.463 Base-Backbone interact. energy: -3.744 local terms energy: -423.117724 where: bonds (distance) C4'-P energy: -71.881 bonds (distance) P-C4' energy: -84.832 flat angles C4'-P-C4' energy: -89.669 flat angles P-C4'-P energy: -64.919 tors. eta vs tors. theta energy: -111.816 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1332.511512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.511512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.687209 (E_RNA) where: Base-Base interactions energy: -918.294 where: short stacking energy: -387.629 Base-Backbone interact. energy: 0.937 local terms energy: -416.331096 where: bonds (distance) C4'-P energy: -81.832 bonds (distance) P-C4' energy: -66.740 flat angles C4'-P-C4' energy: -90.112 flat angles P-C4'-P energy: -66.863 tors. eta vs tors. theta energy: -110.783 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: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1213.647354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.647354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.716053 (E_RNA) where: Base-Base interactions energy: -805.532 where: short stacking energy: -343.801 Base-Backbone interact. energy: -0.990 local terms energy: -408.193782 where: bonds (distance) C4'-P energy: -72.301 bonds (distance) P-C4' energy: -82.069 flat angles C4'-P-C4' energy: -89.755 flat angles P-C4'-P energy: -63.579 tors. eta vs tors. theta energy: -100.490 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: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1052.945332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.945332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.371566 (E_RNA) where: Base-Base interactions energy: -696.953 where: short stacking energy: -309.269 Base-Backbone interact. energy: -1.944 local terms energy: -356.474870 where: bonds (distance) C4'-P energy: -75.571 bonds (distance) P-C4' energy: -56.454 flat angles C4'-P-C4' energy: -86.843 flat angles P-C4'-P energy: -53.467 tors. eta vs tors. theta energy: -84.140 Dist. restrs. and SS energy: 2.426 (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: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -994.519476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.519476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.733195 (E_RNA) where: Base-Base interactions energy: -650.992 where: short stacking energy: -292.560 Base-Backbone interact. energy: 1.352 local terms energy: -348.093075 where: bonds (distance) C4'-P energy: -68.937 bonds (distance) P-C4' energy: -85.948 flat angles C4'-P-C4' energy: -85.018 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -69.200 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: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -975.860815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.860815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.911942 (E_RNA) where: Base-Base interactions energy: -636.072 where: short stacking energy: -268.498 Base-Backbone interact. energy: 2.200 local terms energy: -346.039756 where: bonds (distance) C4'-P energy: -73.761 bonds (distance) P-C4' energy: -81.945 flat angles C4'-P-C4' energy: -76.116 flat angles P-C4'-P energy: -46.542 tors. eta vs tors. theta energy: -67.677 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -917.876645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.876645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.637322 (E_RNA) where: Base-Base interactions energy: -602.568 where: short stacking energy: -274.717 Base-Backbone interact. energy: -2.645 local terms energy: -315.424646 where: bonds (distance) C4'-P energy: -59.680 bonds (distance) P-C4' energy: -70.633 flat angles C4'-P-C4' energy: -80.066 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -65.406 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: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -846.673016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.673016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.051354 (E_RNA) where: Base-Base interactions energy: -562.191 where: short stacking energy: -236.628 Base-Backbone interact. energy: -0.201 local terms energy: -290.659239 where: bonds (distance) C4'-P energy: -61.897 bonds (distance) P-C4' energy: -68.077 flat angles C4'-P-C4' energy: -70.283 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -61.092 Dist. restrs. and SS energy: 6.378 (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: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1541.281526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.281526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.120121 (E_RNA) where: Base-Base interactions energy: -1065.165 where: short stacking energy: -451.835 Base-Backbone interact. energy: -2.076 local terms energy: -479.878704 where: bonds (distance) C4'-P energy: -90.077 bonds (distance) P-C4' energy: -86.490 flat angles C4'-P-C4' energy: -97.199 flat angles P-C4'-P energy: -54.744 tors. eta vs tors. theta energy: -151.368 Dist. restrs. and SS energy: 5.839 (S_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: 205 Temperature: 0.950000 Total energy: -1442.819182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.819182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.836609 (E_RNA) where: Base-Base interactions energy: -984.273 where: short stacking energy: -424.225 Base-Backbone interact. energy: -0.788 local terms energy: -467.775034 where: bonds (distance) C4'-P energy: -98.290 bonds (distance) P-C4' energy: -78.534 flat angles C4'-P-C4' energy: -86.840 flat angles P-C4'-P energy: -74.259 tors. eta vs tors. theta energy: -129.852 Dist. restrs. and SS energy: 10.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1308.278430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.278430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.189288 (E_RNA) where: Base-Base interactions energy: -883.449 where: short stacking energy: -375.293 Base-Backbone interact. energy: -1.143 local terms energy: -424.596862 where: bonds (distance) C4'-P energy: -75.641 bonds (distance) P-C4' energy: -82.679 flat angles C4'-P-C4' energy: -89.479 flat angles P-C4'-P energy: -67.973 tors. eta vs tors. theta energy: -108.825 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1337.826293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.826293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.321913 (E_RNA) where: Base-Base interactions energy: -909.914 where: short stacking energy: -393.213 Base-Backbone interact. energy: 0.087 local terms energy: -428.494449 where: bonds (distance) C4'-P energy: -71.133 bonds (distance) P-C4' energy: -81.185 flat angles C4'-P-C4' energy: -95.372 flat angles P-C4'-P energy: -59.563 tors. eta vs tors. theta energy: -121.241 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: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1188.315273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.315273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.382077 (E_RNA) where: Base-Base interactions energy: -779.903 where: short stacking energy: -352.445 Base-Backbone interact. energy: -2.733 local terms energy: -406.746179 where: bonds (distance) C4'-P energy: -80.673 bonds (distance) P-C4' energy: -71.499 flat angles C4'-P-C4' energy: -95.063 flat angles P-C4'-P energy: -54.639 tors. eta vs tors. theta energy: -104.872 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1078.985389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.985389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.909879 (E_RNA) where: Base-Base interactions energy: -684.367 where: short stacking energy: -318.123 Base-Backbone interact. energy: 4.217 local terms energy: -400.759001 where: bonds (distance) C4'-P energy: -70.901 bonds (distance) P-C4' energy: -84.661 flat angles C4'-P-C4' energy: -88.673 flat angles P-C4'-P energy: -60.172 tors. eta vs tors. theta energy: -96.352 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -985.246891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.246891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.257216 (E_RNA) where: Base-Base interactions energy: -622.141 where: short stacking energy: -286.207 Base-Backbone interact. energy: -1.900 local terms energy: -365.217159 where: bonds (distance) C4'-P energy: -66.367 bonds (distance) P-C4' energy: -82.802 flat angles C4'-P-C4' energy: -81.620 flat angles P-C4'-P energy: -54.201 tors. eta vs tors. theta energy: -80.228 Dist. restrs. and SS energy: 4.010 (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: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -990.330596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.330596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.142464 (E_RNA) where: Base-Base interactions energy: -638.409 where: short stacking energy: -298.232 Base-Backbone interact. energy: 0.452 local terms energy: -355.184833 where: bonds (distance) C4'-P energy: -82.601 bonds (distance) P-C4' energy: -84.823 flat angles C4'-P-C4' energy: -80.014 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -70.276 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -906.765056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.765056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.567924 (E_RNA) where: Base-Base interactions energy: -578.859 where: short stacking energy: -244.325 Base-Backbone interact. energy: -0.863 local terms energy: -328.845769 where: bonds (distance) C4'-P energy: -70.737 bonds (distance) P-C4' energy: -92.397 flat angles C4'-P-C4' energy: -72.013 flat angles P-C4'-P energy: -46.064 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -878.922740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.922740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.358811 (E_RNA) where: Base-Base interactions energy: -568.820 where: short stacking energy: -242.248 Base-Backbone interact. energy: -0.121 local terms energy: -312.418202 where: bonds (distance) C4'-P energy: -72.346 bonds (distance) P-C4' energy: -72.041 flat angles C4'-P-C4' energy: -75.196 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1556.224789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.224789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.269058 (E_RNA) where: Base-Base interactions energy: -1087.597 where: short stacking energy: -455.231 Base-Backbone interact. energy: 0.242 local terms energy: -474.913258 where: bonds (distance) C4'-P energy: -85.643 bonds (distance) P-C4' energy: -83.105 flat angles C4'-P-C4' energy: -102.608 flat angles P-C4'-P energy: -58.536 tors. eta vs tors. theta energy: -145.020 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1448.470265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.470265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.971767 (E_RNA) where: Base-Base interactions energy: -991.634 where: short stacking energy: -422.935 Base-Backbone interact. energy: -0.760 local terms energy: -464.578434 where: bonds (distance) C4'-P energy: -78.372 bonds (distance) P-C4' energy: -88.249 flat angles C4'-P-C4' energy: -91.482 flat angles P-C4'-P energy: -66.741 tors. eta vs tors. theta energy: -139.734 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1337.959857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.959857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.446844 (E_RNA) where: Base-Base interactions energy: -900.057 where: short stacking energy: -390.640 Base-Backbone interact. energy: 0.338 local terms energy: -440.727391 where: bonds (distance) C4'-P energy: -88.311 bonds (distance) P-C4' energy: -75.852 flat angles C4'-P-C4' energy: -96.919 flat angles P-C4'-P energy: -53.918 tors. eta vs tors. theta energy: -125.727 Dist. restrs. and SS energy: 2.487 (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: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1259.834869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.834869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.949713 (E_RNA) where: Base-Base interactions energy: -862.286 where: short stacking energy: -363.607 Base-Backbone interact. energy: -0.635 local terms energy: -398.028350 where: bonds (distance) C4'-P energy: -72.819 bonds (distance) P-C4' energy: -77.054 flat angles C4'-P-C4' energy: -88.256 flat angles P-C4'-P energy: -53.329 tors. eta vs tors. theta energy: -106.571 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1252.314350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.314350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.619080 (E_RNA) where: Base-Base interactions energy: -827.854 where: short stacking energy: -335.445 Base-Backbone interact. energy: 0.146 local terms energy: -424.910745 where: bonds (distance) C4'-P energy: -80.341 bonds (distance) P-C4' energy: -73.592 flat angles C4'-P-C4' energy: -90.229 flat angles P-C4'-P energy: -63.290 tors. eta vs tors. theta energy: -117.459 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: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1081.833843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.833843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.641588 (E_RNA) where: Base-Base interactions energy: -696.675 where: short stacking energy: -324.041 Base-Backbone interact. energy: -1.290 local terms energy: -384.675898 where: bonds (distance) C4'-P energy: -80.404 bonds (distance) P-C4' energy: -75.670 flat angles C4'-P-C4' energy: -88.057 flat angles P-C4'-P energy: -47.708 tors. eta vs tors. theta energy: -92.838 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1020.870208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.870208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.230663 (E_RNA) where: Base-Base interactions energy: -657.848 where: short stacking energy: -301.352 Base-Backbone interact. energy: -3.153 local terms energy: -361.229312 where: bonds (distance) C4'-P energy: -74.815 bonds (distance) P-C4' energy: -74.845 flat angles C4'-P-C4' energy: -85.239 flat angles P-C4'-P energy: -56.807 tors. eta vs tors. theta energy: -69.523 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: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -957.652095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.652095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.060216 (E_RNA) where: Base-Base interactions energy: -618.307 where: short stacking energy: -265.917 Base-Backbone interact. energy: 0.370 local terms energy: -342.122636 where: bonds (distance) C4'-P energy: -77.553 bonds (distance) P-C4' energy: -65.345 flat angles C4'-P-C4' energy: -69.205 flat angles P-C4'-P energy: -53.012 tors. eta vs tors. theta energy: -77.007 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -873.974705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.974705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.969709 (E_RNA) where: Base-Base interactions energy: -578.289 where: short stacking energy: -250.446 Base-Backbone interact. energy: 2.611 local terms energy: -300.292185 where: bonds (distance) C4'-P energy: -62.083 bonds (distance) P-C4' energy: -69.251 flat angles C4'-P-C4' energy: -76.061 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -54.749 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -859.927240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.927240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.075311 (E_RNA) where: Base-Base interactions energy: -552.128 where: short stacking energy: -244.035 Base-Backbone interact. energy: -1.607 local terms energy: -309.340509 where: bonds (distance) C4'-P energy: -60.259 bonds (distance) P-C4' energy: -66.606 flat angles C4'-P-C4' energy: -74.558 flat angles P-C4'-P energy: -50.096 tors. eta vs tors. theta energy: -57.823 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: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1541.444731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.444731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.279837 (E_RNA) where: Base-Base interactions energy: -1064.121 where: short stacking energy: -435.370 Base-Backbone interact. energy: -2.194 local terms energy: -479.965304 where: bonds (distance) C4'-P energy: -86.357 bonds (distance) P-C4' energy: -87.735 flat angles C4'-P-C4' energy: -102.488 flat angles P-C4'-P energy: -61.136 tors. eta vs tors. theta energy: -142.250 Dist. restrs. and SS energy: 4.835 (S_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: 207 Temperature: 0.950000 Total energy: -1440.612341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.612341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.239681 (E_RNA) where: Base-Base interactions energy: -978.875 where: short stacking energy: -434.557 Base-Backbone interact. energy: -0.449 local terms energy: -469.915403 where: bonds (distance) C4'-P energy: -88.856 bonds (distance) P-C4' energy: -78.392 flat angles C4'-P-C4' energy: -96.380 flat angles P-C4'-P energy: -67.117 tors. eta vs tors. theta energy: -139.170 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1390.869451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.869451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.808915 (E_RNA) where: Base-Base interactions energy: -932.145 where: short stacking energy: -422.495 Base-Backbone interact. energy: 3.103 local terms energy: -462.766052 where: bonds (distance) C4'-P energy: -83.560 bonds (distance) P-C4' energy: -94.019 flat angles C4'-P-C4' energy: -92.971 flat angles P-C4'-P energy: -66.438 tors. eta vs tors. theta energy: -125.778 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1257.628798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.628798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.964678 (E_RNA) where: Base-Base interactions energy: -854.992 where: short stacking energy: -363.838 Base-Backbone interact. energy: 3.148 local terms energy: -408.120502 where: bonds (distance) C4'-P energy: -76.974 bonds (distance) P-C4' energy: -83.041 flat angles C4'-P-C4' energy: -87.079 flat angles P-C4'-P energy: -59.714 tors. eta vs tors. theta energy: -101.312 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1204.736286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.736286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.503565 (E_RNA) where: Base-Base interactions energy: -816.361 where: short stacking energy: -368.793 Base-Backbone interact. energy: -1.239 local terms energy: -390.902663 where: bonds (distance) C4'-P energy: -66.808 bonds (distance) P-C4' energy: -63.418 flat angles C4'-P-C4' energy: -85.722 flat angles P-C4'-P energy: -56.709 tors. eta vs tors. theta energy: -118.246 Dist. restrs. and SS energy: 3.767 (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: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1037.814863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.814863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.349883 (E_RNA) where: Base-Base interactions energy: -664.916 where: short stacking energy: -299.759 Base-Backbone interact. energy: 2.173 local terms energy: -375.607076 where: bonds (distance) C4'-P energy: -70.860 bonds (distance) P-C4' energy: -87.789 flat angles C4'-P-C4' energy: -76.665 flat angles P-C4'-P energy: -58.497 tors. eta vs tors. theta energy: -81.796 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: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -989.700776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.700776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.982687 (E_RNA) where: Base-Base interactions energy: -633.119 where: short stacking energy: -275.789 Base-Backbone interact. energy: 1.167 local terms energy: -360.031077 where: bonds (distance) C4'-P energy: -70.120 bonds (distance) P-C4' energy: -91.988 flat angles C4'-P-C4' energy: -70.827 flat angles P-C4'-P energy: -56.407 tors. eta vs tors. theta energy: -70.690 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -931.650079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.650079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.983039 (E_RNA) where: Base-Base interactions energy: -617.350 where: short stacking energy: -283.300 Base-Backbone interact. energy: 0.882 local terms energy: -318.514860 where: bonds (distance) C4'-P energy: -67.516 bonds (distance) P-C4' energy: -65.269 flat angles C4'-P-C4' energy: -79.918 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -71.734 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: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -907.044545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.044545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.738784 (E_RNA) where: Base-Base interactions energy: -571.910 where: short stacking energy: -248.352 Base-Backbone interact. energy: -0.561 local terms energy: -335.267905 where: bonds (distance) C4'-P energy: -61.543 bonds (distance) P-C4' energy: -80.098 flat angles C4'-P-C4' energy: -79.843 flat angles P-C4'-P energy: -51.214 tors. eta vs tors. theta energy: -62.569 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -830.824555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.824555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.124971 (E_RNA) where: Base-Base interactions energy: -531.180 where: short stacking energy: -235.417 Base-Backbone interact. energy: 3.635 local terms energy: -307.580135 where: bonds (distance) C4'-P energy: -67.107 bonds (distance) P-C4' energy: -72.282 flat angles C4'-P-C4' energy: -72.307 flat angles P-C4'-P energy: -42.390 tors. eta vs tors. theta energy: -53.493 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1553.080768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.080768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.733205 (E_RNA) where: Base-Base interactions energy: -1078.449 where: short stacking energy: -454.749 Base-Backbone interact. energy: -2.339 local terms energy: -477.945198 where: bonds (distance) C4'-P energy: -83.176 bonds (distance) P-C4' energy: -91.251 flat angles C4'-P-C4' energy: -94.866 flat angles P-C4'-P energy: -61.072 tors. eta vs tors. theta energy: -147.581 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1462.863850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.863850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.933529 (E_RNA) where: Base-Base interactions energy: -1013.570 where: short stacking energy: -442.477 Base-Backbone interact. energy: 0.281 local terms energy: -456.644325 where: bonds (distance) C4'-P energy: -85.067 bonds (distance) P-C4' energy: -82.795 flat angles C4'-P-C4' energy: -93.922 flat angles P-C4'-P energy: -52.336 tors. eta vs tors. theta energy: -142.525 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1421.154651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.154651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.550400 (E_RNA) where: Base-Base interactions energy: -962.933 where: short stacking energy: -406.888 Base-Backbone interact. energy: -0.309 local terms energy: -459.308463 where: bonds (distance) C4'-P energy: -79.386 bonds (distance) P-C4' energy: -83.810 flat angles C4'-P-C4' energy: -101.904 flat angles P-C4'-P energy: -70.468 tors. eta vs tors. theta energy: -123.740 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1214.418828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.418828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.166627 (E_RNA) where: Base-Base interactions energy: -811.936 where: short stacking energy: -362.832 Base-Backbone interact. energy: -1.396 local terms energy: -403.835336 where: bonds (distance) C4'-P energy: -84.495 bonds (distance) P-C4' energy: -77.499 flat angles C4'-P-C4' energy: -78.359 flat angles P-C4'-P energy: -56.615 tors. eta vs tors. theta energy: -106.868 Dist. restrs. and SS energy: 2.748 (S_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: 208 Temperature: 1.100000 Total energy: -1182.719163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.719163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.863275 (E_RNA) where: Base-Base interactions energy: -775.274 where: short stacking energy: -356.996 Base-Backbone interact. energy: 0.531 local terms energy: -409.120712 where: bonds (distance) C4'-P energy: -69.296 bonds (distance) P-C4' energy: -82.535 flat angles C4'-P-C4' energy: -92.276 flat angles P-C4'-P energy: -57.674 tors. eta vs tors. theta energy: -107.340 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1055.425934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.425934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.520302 (E_RNA) where: Base-Base interactions energy: -678.513 where: short stacking energy: -294.728 Base-Backbone interact. energy: -0.390 local terms energy: -378.616956 where: bonds (distance) C4'-P energy: -74.603 bonds (distance) P-C4' energy: -76.198 flat angles C4'-P-C4' energy: -84.771 flat angles P-C4'-P energy: -57.998 tors. eta vs tors. theta energy: -85.047 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: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -977.022210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.022210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.837066 (E_RNA) where: Base-Base interactions energy: -632.549 where: short stacking energy: -269.024 Base-Backbone interact. energy: -2.564 local terms energy: -345.723510 where: bonds (distance) C4'-P energy: -69.404 bonds (distance) P-C4' energy: -73.183 flat angles C4'-P-C4' energy: -85.374 flat angles P-C4'-P energy: -55.347 tors. eta vs tors. theta energy: -62.416 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -980.787097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.787097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.735118 (E_RNA) where: Base-Base interactions energy: -623.951 where: short stacking energy: -270.735 Base-Backbone interact. energy: -1.545 local terms energy: -360.240062 where: bonds (distance) C4'-P energy: -77.664 bonds (distance) P-C4' energy: -75.309 flat angles C4'-P-C4' energy: -77.463 flat angles P-C4'-P energy: -48.567 tors. eta vs tors. theta energy: -81.237 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -921.674685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.674685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.651876 (E_RNA) where: Base-Base interactions energy: -584.397 where: short stacking energy: -250.230 Base-Backbone interact. energy: 0.698 local terms energy: -338.952651 where: bonds (distance) C4'-P energy: -71.376 bonds (distance) P-C4' energy: -85.665 flat angles C4'-P-C4' energy: -70.131 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -71.880 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -866.885943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.885943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.068616 (E_RNA) where: Base-Base interactions energy: -575.566 where: short stacking energy: -263.550 Base-Backbone interact. energy: 3.033 local terms energy: -298.535827 where: bonds (distance) C4'-P energy: -63.848 bonds (distance) P-C4' energy: -61.997 flat angles C4'-P-C4' energy: -71.713 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -66.006 Dist. restrs. and SS energy: 4.183 (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: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1548.630917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.630917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.807299 (E_RNA) where: Base-Base interactions energy: -1058.719 where: short stacking energy: -445.278 Base-Backbone interact. energy: -1.407 local terms energy: -494.681124 where: bonds (distance) C4'-P energy: -91.030 bonds (distance) P-C4' energy: -84.363 flat angles C4'-P-C4' energy: -106.359 flat angles P-C4'-P energy: -69.288 tors. eta vs tors. theta energy: -143.641 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1472.419294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.419294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.007920 (E_RNA) where: Base-Base interactions energy: -1012.919 where: short stacking energy: -441.118 Base-Backbone interact. energy: -1.310 local terms energy: -464.778743 where: bonds (distance) C4'-P energy: -81.635 bonds (distance) P-C4' energy: -86.136 flat angles C4'-P-C4' energy: -87.071 flat angles P-C4'-P energy: -64.155 tors. eta vs tors. theta energy: -145.782 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1409.140110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.140110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.630931 (E_RNA) where: Base-Base interactions energy: -975.010 where: short stacking energy: -411.937 Base-Backbone interact. energy: -0.364 local terms energy: -434.257267 where: bonds (distance) C4'-P energy: -83.094 bonds (distance) P-C4' energy: -76.761 flat angles C4'-P-C4' energy: -90.835 flat angles P-C4'-P energy: -61.316 tors. eta vs tors. theta energy: -122.252 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: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1219.764063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.764063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.437599 (E_RNA) where: Base-Base interactions energy: -811.167 where: short stacking energy: -351.886 Base-Backbone interact. energy: -1.929 local terms energy: -408.341230 where: bonds (distance) C4'-P energy: -79.181 bonds (distance) P-C4' energy: -87.029 flat angles C4'-P-C4' energy: -93.840 flat angles P-C4'-P energy: -53.944 tors. eta vs tors. theta energy: -94.348 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1204.527536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.527536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.383055 (E_RNA) where: Base-Base interactions energy: -816.157 where: short stacking energy: -348.289 Base-Backbone interact. energy: -1.123 local terms energy: -388.103281 where: bonds (distance) C4'-P energy: -75.217 bonds (distance) P-C4' energy: -69.689 flat angles C4'-P-C4' energy: -84.874 flat angles P-C4'-P energy: -58.002 tors. eta vs tors. theta energy: -100.321 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: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1113.578239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.578239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.098366 (E_RNA) where: Base-Base interactions energy: -717.150 where: short stacking energy: -330.037 Base-Backbone interact. energy: 0.324 local terms energy: -397.273035 where: bonds (distance) C4'-P energy: -77.953 bonds (distance) P-C4' energy: -80.087 flat angles C4'-P-C4' energy: -89.860 flat angles P-C4'-P energy: -56.635 tors. eta vs tors. theta energy: -92.738 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: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -996.320789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.320789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.925628 (E_RNA) where: Base-Base interactions energy: -646.356 where: short stacking energy: -287.150 Base-Backbone interact. energy: -0.651 local terms energy: -353.918654 where: bonds (distance) C4'-P energy: -70.982 bonds (distance) P-C4' energy: -74.468 flat angles C4'-P-C4' energy: -75.337 flat angles P-C4'-P energy: -56.658 tors. eta vs tors. theta energy: -76.473 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -987.974295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.974295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.182829 (E_RNA) where: Base-Base interactions energy: -654.841 where: short stacking energy: -278.212 Base-Backbone interact. energy: -2.221 local terms energy: -334.121460 where: bonds (distance) C4'-P energy: -75.240 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -82.439 flat angles P-C4'-P energy: -51.377 tors. eta vs tors. theta energy: -64.741 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -907.136501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.136501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.992233 (E_RNA) where: Base-Base interactions energy: -610.086 where: short stacking energy: -272.422 Base-Backbone interact. energy: -2.501 local terms energy: -295.405406 where: bonds (distance) C4'-P energy: -64.962 bonds (distance) P-C4' energy: -63.107 flat angles C4'-P-C4' energy: -61.276 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -65.119 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: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -884.260621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.260621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.653117 (E_RNA) where: Base-Base interactions energy: -570.458 where: short stacking energy: -243.091 Base-Backbone interact. energy: -0.772 local terms energy: -321.422932 where: bonds (distance) C4'-P energy: -78.037 bonds (distance) P-C4' energy: -61.560 flat angles C4'-P-C4' energy: -66.039 flat angles P-C4'-P energy: -51.607 tors. eta vs tors. theta energy: -64.179 Dist. restrs. and SS energy: 8.392 (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: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1554.037764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.037764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.469850 (E_RNA) where: Base-Base interactions energy: -1086.756 where: short stacking energy: -451.652 Base-Backbone interact. energy: -1.787 local terms energy: -470.926968 where: bonds (distance) C4'-P energy: -86.173 bonds (distance) P-C4' energy: -80.933 flat angles C4'-P-C4' energy: -102.698 flat angles P-C4'-P energy: -51.503 tors. eta vs tors. theta energy: -149.620 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: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1452.355104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.355104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.122864 (E_RNA) where: Base-Base interactions energy: -1005.658 where: short stacking energy: -425.855 Base-Backbone interact. energy: -0.582 local terms energy: -453.882324 where: bonds (distance) C4'-P energy: -78.699 bonds (distance) P-C4' energy: -87.278 flat angles C4'-P-C4' energy: -86.110 flat angles P-C4'-P energy: -62.598 tors. eta vs tors. theta energy: -139.199 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1363.154513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.154513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.121090 (E_RNA) where: Base-Base interactions energy: -937.991 where: short stacking energy: -382.003 Base-Backbone interact. energy: -0.190 local terms energy: -425.940424 where: bonds (distance) C4'-P energy: -75.469 bonds (distance) P-C4' energy: -86.864 flat angles C4'-P-C4' energy: -90.641 flat angles P-C4'-P energy: -57.598 tors. eta vs tors. theta energy: -115.367 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: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1227.086295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.086295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.170872 (E_RNA) where: Base-Base interactions energy: -829.332 where: short stacking energy: -364.903 Base-Backbone interact. energy: 1.554 local terms energy: -400.391924 where: bonds (distance) C4'-P energy: -71.359 bonds (distance) P-C4' energy: -68.542 flat angles C4'-P-C4' energy: -87.019 flat angles P-C4'-P energy: -59.330 tors. eta vs tors. theta energy: -114.142 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: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1191.403944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.403944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.270482 (E_RNA) where: Base-Base interactions energy: -815.810 where: short stacking energy: -334.882 Base-Backbone interact. energy: -1.572 local terms energy: -375.888107 where: bonds (distance) C4'-P energy: -72.007 bonds (distance) P-C4' energy: -72.602 flat angles C4'-P-C4' energy: -86.644 flat angles P-C4'-P energy: -49.483 tors. eta vs tors. theta energy: -95.151 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1108.456805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.456805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.430583 (E_RNA) where: Base-Base interactions energy: -714.469 where: short stacking energy: -335.982 Base-Backbone interact. energy: 2.282 local terms energy: -397.243616 where: bonds (distance) C4'-P energy: -76.476 bonds (distance) P-C4' energy: -79.928 flat angles C4'-P-C4' energy: -83.880 flat angles P-C4'-P energy: -53.633 tors. eta vs tors. theta energy: -103.328 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -978.738455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.738455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.150796 (E_RNA) where: Base-Base interactions energy: -625.078 where: short stacking energy: -280.725 Base-Backbone interact. energy: -0.402 local terms energy: -355.671056 where: bonds (distance) C4'-P energy: -71.931 bonds (distance) P-C4' energy: -75.388 flat angles C4'-P-C4' energy: -71.273 flat angles P-C4'-P energy: -66.006 tors. eta vs tors. theta energy: -71.074 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -940.211157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.211157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.386067 (E_RNA) where: Base-Base interactions energy: -612.939 where: short stacking energy: -260.187 Base-Backbone interact. energy: 3.727 local terms energy: -334.174782 where: bonds (distance) C4'-P energy: -85.433 bonds (distance) P-C4' energy: -67.555 flat angles C4'-P-C4' energy: -59.803 flat angles P-C4'-P energy: -47.094 tors. eta vs tors. theta energy: -74.290 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -926.841343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.841343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.427629 (E_RNA) where: Base-Base interactions energy: -609.114 where: short stacking energy: -276.630 Base-Backbone interact. energy: -1.202 local terms energy: -319.112198 where: bonds (distance) C4'-P energy: -55.534 bonds (distance) P-C4' energy: -85.753 flat angles C4'-P-C4' energy: -75.507 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -69.366 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -883.990082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.990082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.568276 (E_RNA) where: Base-Base interactions energy: -570.249 where: short stacking energy: -248.473 Base-Backbone interact. energy: -1.478 local terms energy: -316.842010 where: bonds (distance) C4'-P energy: -70.458 bonds (distance) P-C4' energy: -75.802 flat angles C4'-P-C4' energy: -76.019 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -55.752 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1557.933249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.933249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.773817 (E_RNA) where: Base-Base interactions energy: -1087.384 where: short stacking energy: -457.924 Base-Backbone interact. energy: -0.102 local terms energy: -474.287363 where: bonds (distance) C4'-P energy: -84.507 bonds (distance) P-C4' energy: -84.546 flat angles C4'-P-C4' energy: -101.303 flat angles P-C4'-P energy: -65.864 tors. eta vs tors. theta energy: -138.068 Dist. restrs. and SS energy: 3.841 (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: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1468.259470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.259470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.663640 (E_RNA) where: Base-Base interactions energy: -1027.810 where: short stacking energy: -445.888 Base-Backbone interact. energy: 0.695 local terms energy: -450.549001 where: bonds (distance) C4'-P energy: -67.908 bonds (distance) P-C4' energy: -81.010 flat angles C4'-P-C4' energy: -99.146 flat angles P-C4'-P energy: -68.788 tors. eta vs tors. theta energy: -133.696 Dist. restrs. and SS energy: 9.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1388.671994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.671994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.165559 (E_RNA) where: Base-Base interactions energy: -941.764 where: short stacking energy: -402.828 Base-Backbone interact. energy: 3.548 local terms energy: -450.948852 where: bonds (distance) C4'-P energy: -75.893 bonds (distance) P-C4' energy: -83.962 flat angles C4'-P-C4' energy: -96.896 flat angles P-C4'-P energy: -71.559 tors. eta vs tors. theta energy: -122.638 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1209.148359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.148359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.214303 (E_RNA) where: Base-Base interactions energy: -803.298 where: short stacking energy: -378.667 Base-Backbone interact. energy: -1.086 local terms energy: -405.830168 where: bonds (distance) C4'-P energy: -76.440 bonds (distance) P-C4' energy: -87.137 flat angles C4'-P-C4' energy: -85.568 flat angles P-C4'-P energy: -52.661 tors. eta vs tors. theta energy: -104.025 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1231.144927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.144927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.919853 (E_RNA) where: Base-Base interactions energy: -830.365 where: short stacking energy: -358.299 Base-Backbone interact. energy: -2.139 local terms energy: -399.416016 where: bonds (distance) C4'-P energy: -81.618 bonds (distance) P-C4' energy: -75.628 flat angles C4'-P-C4' energy: -84.092 flat angles P-C4'-P energy: -56.618 tors. eta vs tors. theta energy: -101.460 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1063.236509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.236509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.042764 (E_RNA) where: Base-Base interactions energy: -687.085 where: short stacking energy: -330.222 Base-Backbone interact. energy: -1.169 local terms energy: -376.789236 where: bonds (distance) C4'-P energy: -67.566 bonds (distance) P-C4' energy: -82.083 flat angles C4'-P-C4' energy: -85.817 flat angles P-C4'-P energy: -56.385 tors. eta vs tors. theta energy: -84.938 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -999.123292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.123292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.805986 (E_RNA) where: Base-Base interactions energy: -641.216 where: short stacking energy: -311.640 Base-Backbone interact. energy: -1.205 local terms energy: -357.384988 where: bonds (distance) C4'-P energy: -81.826 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -81.419 flat angles P-C4'-P energy: -48.808 tors. eta vs tors. theta energy: -87.525 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -973.285539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.285539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.933799 (E_RNA) where: Base-Base interactions energy: -643.313 where: short stacking energy: -283.272 Base-Backbone interact. energy: -0.406 local terms energy: -335.214669 where: bonds (distance) C4'-P energy: -73.507 bonds (distance) P-C4' energy: -70.635 flat angles C4'-P-C4' energy: -71.357 flat angles P-C4'-P energy: -51.485 tors. eta vs tors. theta energy: -68.230 Dist. restrs. and SS energy: 5.648 (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: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -922.114895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.114895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.549286 (E_RNA) where: Base-Base interactions energy: -617.181 where: short stacking energy: -262.973 Base-Backbone interact. energy: 3.166 local terms energy: -311.534399 where: bonds (distance) C4'-P energy: -64.360 bonds (distance) P-C4' energy: -58.130 flat angles C4'-P-C4' energy: -68.448 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -81.024 Dist. restrs. and SS energy: 3.434 (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: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -882.757387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.757387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.560165 (E_RNA) where: Base-Base interactions energy: -566.263 where: short stacking energy: -248.461 Base-Backbone interact. energy: -0.250 local terms energy: -319.047322 where: bonds (distance) C4'-P energy: -59.219 bonds (distance) P-C4' energy: -73.095 flat angles C4'-P-C4' energy: -73.031 flat angles P-C4'-P energy: -45.899 tors. eta vs tors. theta energy: -67.804 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1555.904282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.904282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.468818 (E_RNA) where: Base-Base interactions energy: -1094.244 where: short stacking energy: -450.843 Base-Backbone interact. energy: -3.242 local terms energy: -461.983404 where: bonds (distance) C4'-P energy: -72.013 bonds (distance) P-C4' energy: -88.243 flat angles C4'-P-C4' energy: -99.608 flat angles P-C4'-P energy: -56.948 tors. eta vs tors. theta energy: -145.170 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: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1484.148869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.148869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.621724 (E_RNA) where: Base-Base interactions energy: -1005.003 where: short stacking energy: -424.762 Base-Backbone interact. energy: -2.145 local terms energy: -483.473514 where: bonds (distance) C4'-P energy: -91.852 bonds (distance) P-C4' energy: -86.660 flat angles C4'-P-C4' energy: -101.289 flat angles P-C4'-P energy: -65.966 tors. eta vs tors. theta energy: -137.706 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1380.573660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.573660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.924814 (E_RNA) where: Base-Base interactions energy: -943.815 where: short stacking energy: -407.715 Base-Backbone interact. energy: 1.176 local terms energy: -438.286335 where: bonds (distance) C4'-P energy: -81.104 bonds (distance) P-C4' energy: -74.967 flat angles C4'-P-C4' energy: -94.677 flat angles P-C4'-P energy: -68.463 tors. eta vs tors. theta energy: -119.076 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1221.751258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.751258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.263548 (E_RNA) where: Base-Base interactions energy: -810.438 where: short stacking energy: -375.342 Base-Backbone interact. energy: -0.614 local terms energy: -411.212084 where: bonds (distance) C4'-P energy: -80.980 bonds (distance) P-C4' energy: -86.465 flat angles C4'-P-C4' energy: -84.691 flat angles P-C4'-P energy: -50.460 tors. eta vs tors. theta energy: -108.616 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1254.947759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.947759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.645964 (E_RNA) where: Base-Base interactions energy: -854.648 where: short stacking energy: -369.985 Base-Backbone interact. energy: 0.101 local terms energy: -401.099050 where: bonds (distance) C4'-P energy: -70.606 bonds (distance) P-C4' energy: -67.373 flat angles C4'-P-C4' energy: -90.255 flat angles P-C4'-P energy: -60.693 tors. eta vs tors. theta energy: -112.172 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: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1095.383990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.383990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.284386 (E_RNA) where: Base-Base interactions energy: -718.852 where: short stacking energy: -316.035 Base-Backbone interact. energy: 1.684 local terms energy: -379.116194 where: bonds (distance) C4'-P energy: -69.685 bonds (distance) P-C4' energy: -85.450 flat angles C4'-P-C4' energy: -78.723 flat angles P-C4'-P energy: -55.783 tors. eta vs tors. theta energy: -89.475 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: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1027.744818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.744818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.362701 (E_RNA) where: Base-Base interactions energy: -660.415 where: short stacking energy: -297.199 Base-Backbone interact. energy: 3.284 local terms energy: -373.232255 where: bonds (distance) C4'-P energy: -70.901 bonds (distance) P-C4' energy: -79.437 flat angles C4'-P-C4' energy: -89.712 flat angles P-C4'-P energy: -47.816 tors. eta vs tors. theta energy: -85.366 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -979.831602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.831602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.960788 (E_RNA) where: Base-Base interactions energy: -654.619 where: short stacking energy: -271.857 Base-Backbone interact. energy: -0.002 local terms energy: -327.340092 where: bonds (distance) C4'-P energy: -66.605 bonds (distance) P-C4' energy: -70.294 flat angles C4'-P-C4' energy: -78.042 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -74.525 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: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -914.422016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.422016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.556642 (E_RNA) where: Base-Base interactions energy: -602.819 where: short stacking energy: -251.517 Base-Backbone interact. energy: -0.255 local terms energy: -316.482238 where: bonds (distance) C4'-P energy: -64.585 bonds (distance) P-C4' energy: -71.346 flat angles C4'-P-C4' energy: -68.464 flat angles P-C4'-P energy: -53.070 tors. eta vs tors. theta energy: -59.017 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -880.631368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.631368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.838710 (E_RNA) where: Base-Base interactions energy: -611.450 where: short stacking energy: -269.026 Base-Backbone interact. energy: 1.413 local terms energy: -276.801670 where: bonds (distance) C4'-P energy: -59.177 bonds (distance) P-C4' energy: -61.319 flat angles C4'-P-C4' energy: -63.838 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -63.129 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1555.075690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.075690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.017232 (E_RNA) where: Base-Base interactions energy: -1072.485 where: short stacking energy: -455.688 Base-Backbone interact. energy: -0.779 local terms energy: -485.753213 where: bonds (distance) C4'-P energy: -82.644 bonds (distance) P-C4' energy: -87.090 flat angles C4'-P-C4' energy: -109.693 flat angles P-C4'-P energy: -64.297 tors. eta vs tors. theta energy: -142.028 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1461.039081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.039081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.057007 (E_RNA) where: Base-Base interactions energy: -1006.490 where: short stacking energy: -443.525 Base-Backbone interact. energy: -0.226 local terms energy: -464.340856 where: bonds (distance) C4'-P energy: -71.866 bonds (distance) P-C4' energy: -87.039 flat angles C4'-P-C4' energy: -91.781 flat angles P-C4'-P energy: -74.693 tors. eta vs tors. theta energy: -138.962 Dist. restrs. and SS energy: 10.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1404.486377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.486377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.138806 (E_RNA) where: Base-Base interactions energy: -968.543 where: short stacking energy: -403.333 Base-Backbone interact. energy: -0.586 local terms energy: -436.010217 where: bonds (distance) C4'-P energy: -78.235 bonds (distance) P-C4' energy: -80.792 flat angles C4'-P-C4' energy: -90.703 flat angles P-C4'-P energy: -60.906 tors. eta vs tors. theta energy: -125.374 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1296.332922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.332922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.763688 (E_RNA) where: Base-Base interactions energy: -859.571 where: short stacking energy: -385.186 Base-Backbone interact. energy: -0.314 local terms energy: -436.878849 where: bonds (distance) C4'-P energy: -79.582 bonds (distance) P-C4' energy: -80.542 flat angles C4'-P-C4' energy: -95.646 flat angles P-C4'-P energy: -67.835 tors. eta vs tors. theta energy: -113.273 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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1157.992075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.992075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.241807 (E_RNA) where: Base-Base interactions energy: -773.334 where: short stacking energy: -346.849 Base-Backbone interact. energy: 6.289 local terms energy: -392.196820 where: bonds (distance) C4'-P energy: -80.318 bonds (distance) P-C4' energy: -72.775 flat angles C4'-P-C4' energy: -87.234 flat angles P-C4'-P energy: -51.351 tors. eta vs tors. theta energy: -100.519 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: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1079.904981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.904981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.545033 (E_RNA) where: Base-Base interactions energy: -722.045 where: short stacking energy: -316.685 Base-Backbone interact. energy: -2.528 local terms energy: -355.972122 where: bonds (distance) C4'-P energy: -73.644 bonds (distance) P-C4' energy: -63.850 flat angles C4'-P-C4' energy: -84.060 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -93.652 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: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1004.039797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.039797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.847593 (E_RNA) where: Base-Base interactions energy: -643.874 where: short stacking energy: -277.570 Base-Backbone interact. energy: -1.388 local terms energy: -359.584748 where: bonds (distance) C4'-P energy: -83.038 bonds (distance) P-C4' energy: -67.812 flat angles C4'-P-C4' energy: -79.695 flat angles P-C4'-P energy: -49.683 tors. eta vs tors. theta energy: -79.357 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -963.982238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.982238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.614945 (E_RNA) where: Base-Base interactions energy: -621.360 where: short stacking energy: -269.764 Base-Backbone interact. energy: -2.264 local terms energy: -344.990979 where: bonds (distance) C4'-P energy: -79.094 bonds (distance) P-C4' energy: -75.609 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -52.592 tors. eta vs tors. theta energy: -72.820 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -940.307123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.307123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.628852 (E_RNA) where: Base-Base interactions energy: -607.033 where: short stacking energy: -276.358 Base-Backbone interact. energy: 0.677 local terms energy: -336.272314 where: bonds (distance) C4'-P energy: -78.692 bonds (distance) P-C4' energy: -72.896 flat angles C4'-P-C4' energy: -71.807 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -74.371 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: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -862.713617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.713617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.870270 (E_RNA) where: Base-Base interactions energy: -555.252 where: short stacking energy: -236.857 Base-Backbone interact. energy: -0.152 local terms energy: -309.465918 where: bonds (distance) C4'-P energy: -70.668 bonds (distance) P-C4' energy: -78.332 flat angles C4'-P-C4' energy: -67.485 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -58.134 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: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1556.847200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.847200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.924316 (E_RNA) where: Base-Base interactions energy: -1077.400 where: short stacking energy: -463.981 Base-Backbone interact. energy: -2.955 local terms energy: -480.569551 where: bonds (distance) C4'-P energy: -82.176 bonds (distance) P-C4' energy: -80.551 flat angles C4'-P-C4' energy: -102.771 flat angles P-C4'-P energy: -70.651 tors. eta vs tors. theta energy: -144.421 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1490.700495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.700495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.786360 (E_RNA) where: Base-Base interactions energy: -1017.221 where: short stacking energy: -415.238 Base-Backbone interact. energy: -2.535 local terms energy: -479.030962 where: bonds (distance) C4'-P energy: -85.962 bonds (distance) P-C4' energy: -92.669 flat angles C4'-P-C4' energy: -107.803 flat angles P-C4'-P energy: -58.424 tors. eta vs tors. theta energy: -134.172 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: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1380.521811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.521811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.152857 (E_RNA) where: Base-Base interactions energy: -963.046 where: short stacking energy: -405.925 Base-Backbone interact. energy: -1.537 local terms energy: -416.569843 where: bonds (distance) C4'-P energy: -85.687 bonds (distance) P-C4' energy: -72.140 flat angles C4'-P-C4' energy: -78.223 flat angles P-C4'-P energy: -52.044 tors. eta vs tors. theta energy: -128.476 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: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1292.284359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.284359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.349935 (E_RNA) where: Base-Base interactions energy: -851.926 where: short stacking energy: -333.086 Base-Backbone interact. energy: -0.763 local terms energy: -440.660882 where: bonds (distance) C4'-P energy: -85.168 bonds (distance) P-C4' energy: -80.621 flat angles C4'-P-C4' energy: -97.971 flat angles P-C4'-P energy: -66.159 tors. eta vs tors. theta energy: -110.743 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1162.385562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.385562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.826022 (E_RNA) where: Base-Base interactions energy: -770.433 where: short stacking energy: -344.528 Base-Backbone interact. energy: -0.185 local terms energy: -395.208786 where: bonds (distance) C4'-P energy: -69.375 bonds (distance) P-C4' energy: -81.776 flat angles C4'-P-C4' energy: -92.735 flat angles P-C4'-P energy: -60.086 tors. eta vs tors. theta energy: -91.237 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1049.223565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.223565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.067396 (E_RNA) where: Base-Base interactions energy: -676.152 where: short stacking energy: -285.845 Base-Backbone interact. energy: -1.682 local terms energy: -372.233500 where: bonds (distance) C4'-P energy: -79.572 bonds (distance) P-C4' energy: -89.644 flat angles C4'-P-C4' energy: -89.407 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -69.042 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: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1031.662813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.662813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.032353 (E_RNA) where: Base-Base interactions energy: -665.868 where: short stacking energy: -297.775 Base-Backbone interact. energy: -0.703 local terms energy: -365.461581 where: bonds (distance) C4'-P energy: -71.150 bonds (distance) P-C4' energy: -70.530 flat angles C4'-P-C4' energy: -87.136 flat angles P-C4'-P energy: -53.734 tors. eta vs tors. theta energy: -82.911 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: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -986.040589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.040589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.552212 (E_RNA) where: Base-Base interactions energy: -632.731 where: short stacking energy: -300.701 Base-Backbone interact. energy: -0.553 local terms energy: -355.268007 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -82.790 flat angles C4'-P-C4' energy: -80.497 flat angles P-C4'-P energy: -48.023 tors. eta vs tors. theta energy: -78.164 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: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -933.783346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.783346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.581538 (E_RNA) where: Base-Base interactions energy: -626.792 where: short stacking energy: -284.613 Base-Backbone interact. energy: -0.817 local terms energy: -308.972577 where: bonds (distance) C4'-P energy: -66.339 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -76.199 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -70.200 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -888.975890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.975890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.182711 (E_RNA) where: Base-Base interactions energy: -567.424 where: short stacking energy: -251.124 Base-Backbone interact. energy: 3.531 local terms energy: -329.289975 where: bonds (distance) C4'-P energy: -71.043 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -81.178 flat angles P-C4'-P energy: -53.915 tors. eta vs tors. theta energy: -66.894 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1554.625331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.625331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.666347 (E_RNA) where: Base-Base interactions energy: -1076.048 where: short stacking energy: -462.487 Base-Backbone interact. energy: -1.315 local terms energy: -483.302953 where: bonds (distance) C4'-P energy: -91.165 bonds (distance) P-C4' energy: -74.721 flat angles C4'-P-C4' energy: -101.287 flat angles P-C4'-P energy: -66.771 tors. eta vs tors. theta energy: -149.359 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1472.167379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.167379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.824416 (E_RNA) where: Base-Base interactions energy: -1009.868 where: short stacking energy: -429.154 Base-Backbone interact. energy: -0.892 local terms energy: -468.064092 where: bonds (distance) C4'-P energy: -89.169 bonds (distance) P-C4' energy: -80.937 flat angles C4'-P-C4' energy: -101.737 flat angles P-C4'-P energy: -55.470 tors. eta vs tors. theta energy: -140.752 Dist. restrs. and SS energy: 6.657 (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: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1439.005049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.005049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.540309 (E_RNA) where: Base-Base interactions energy: -1005.800 where: short stacking energy: -432.486 Base-Backbone interact. energy: 0.676 local terms energy: -434.415797 where: bonds (distance) C4'-P energy: -73.691 bonds (distance) P-C4' energy: -80.803 flat angles C4'-P-C4' energy: -98.225 flat angles P-C4'-P energy: -48.912 tors. eta vs tors. theta energy: -132.786 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: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1281.149359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.149359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.793532 (E_RNA) where: Base-Base interactions energy: -860.981 where: short stacking energy: -387.227 Base-Backbone interact. energy: -2.437 local terms energy: -419.375742 where: bonds (distance) C4'-P energy: -69.085 bonds (distance) P-C4' energy: -85.664 flat angles C4'-P-C4' energy: -96.204 flat angles P-C4'-P energy: -55.440 tors. eta vs tors. theta energy: -112.984 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1126.396841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.396841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.786879 (E_RNA) where: Base-Base interactions energy: -735.858 where: short stacking energy: -328.461 Base-Backbone interact. energy: -2.452 local terms energy: -391.476507 where: bonds (distance) C4'-P energy: -84.951 bonds (distance) P-C4' energy: -72.959 flat angles C4'-P-C4' energy: -79.850 flat angles P-C4'-P energy: -52.600 tors. eta vs tors. theta energy: -101.116 Dist. restrs. and SS energy: 3.390 (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: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1040.387895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.387895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.382991 (E_RNA) where: Base-Base interactions energy: -678.060 where: short stacking energy: -303.550 Base-Backbone interact. energy: -0.144 local terms energy: -363.179677 where: bonds (distance) C4'-P energy: -74.645 bonds (distance) P-C4' energy: -65.566 flat angles C4'-P-C4' energy: -86.831 flat angles P-C4'-P energy: -57.025 tors. eta vs tors. theta energy: -79.113 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1005.307777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.307777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.331756 (E_RNA) where: Base-Base interactions energy: -662.268 where: short stacking energy: -298.483 Base-Backbone interact. energy: 1.454 local terms energy: -345.517709 where: bonds (distance) C4'-P energy: -79.880 bonds (distance) P-C4' energy: -71.220 flat angles C4'-P-C4' energy: -80.713 flat angles P-C4'-P energy: -44.425 tors. eta vs tors. theta energy: -69.280 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: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -966.784896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.784896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.208346 (E_RNA) where: Base-Base interactions energy: -627.586 where: short stacking energy: -278.647 Base-Backbone interact. energy: -0.773 local terms energy: -340.849077 where: bonds (distance) C4'-P energy: -81.730 bonds (distance) P-C4' energy: -69.826 flat angles C4'-P-C4' energy: -75.204 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -75.200 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: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -942.157030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.157030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.573244 (E_RNA) where: Base-Base interactions energy: -619.508 where: short stacking energy: -267.099 Base-Backbone interact. energy: -1.943 local terms energy: -322.121846 where: bonds (distance) C4'-P energy: -65.556 bonds (distance) P-C4' energy: -66.258 flat angles C4'-P-C4' energy: -71.497 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -72.529 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: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -873.296225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.296225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.096008 (E_RNA) where: Base-Base interactions energy: -586.591 where: short stacking energy: -253.070 Base-Backbone interact. energy: 4.055 local terms energy: -293.560234 where: bonds (distance) C4'-P energy: -61.931 bonds (distance) P-C4' energy: -67.517 flat angles C4'-P-C4' energy: -73.008 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1547.640991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.640991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.297638 (E_RNA) where: Base-Base interactions energy: -1082.853 where: short stacking energy: -448.684 Base-Backbone interact. energy: -1.714 local terms energy: -467.730813 where: bonds (distance) C4'-P energy: -85.852 bonds (distance) P-C4' energy: -83.839 flat angles C4'-P-C4' energy: -88.102 flat angles P-C4'-P energy: -67.893 tors. eta vs tors. theta energy: -142.044 Dist. restrs. and SS energy: 4.657 (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: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1422.705652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.705652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.948762 (E_RNA) where: Base-Base interactions energy: -989.981 where: short stacking energy: -405.456 Base-Backbone interact. energy: -0.126 local terms energy: -438.841507 where: bonds (distance) C4'-P energy: -80.964 bonds (distance) P-C4' energy: -93.314 flat angles C4'-P-C4' energy: -88.468 flat angles P-C4'-P energy: -51.522 tors. eta vs tors. theta energy: -124.574 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1392.173666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.173666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.678411 (E_RNA) where: Base-Base interactions energy: -930.824 where: short stacking energy: -402.075 Base-Backbone interact. energy: -1.577 local terms energy: -461.278154 where: bonds (distance) C4'-P energy: -83.027 bonds (distance) P-C4' energy: -75.125 flat angles C4'-P-C4' energy: -103.521 flat angles P-C4'-P energy: -69.606 tors. eta vs tors. theta energy: -130.000 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1301.989644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.989644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.427272 (E_RNA) where: Base-Base interactions energy: -878.544 where: short stacking energy: -367.544 Base-Backbone interact. energy: -0.162 local terms energy: -423.722012 where: bonds (distance) C4'-P energy: -88.597 bonds (distance) P-C4' energy: -76.471 flat angles C4'-P-C4' energy: -78.538 flat angles P-C4'-P energy: -63.401 tors. eta vs tors. theta energy: -116.715 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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1183.169067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.169067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.621749 (E_RNA) where: Base-Base interactions energy: -787.567 where: short stacking energy: -351.495 Base-Backbone interact. energy: -1.692 local terms energy: -396.363020 where: bonds (distance) C4'-P energy: -74.793 bonds (distance) P-C4' energy: -75.416 flat angles C4'-P-C4' energy: -82.789 flat angles P-C4'-P energy: -63.484 tors. eta vs tors. theta energy: -99.882 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1099.376465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.376465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.863360 (E_RNA) where: Base-Base interactions energy: -728.300 where: short stacking energy: -314.659 Base-Backbone interact. energy: -2.858 local terms energy: -368.705195 where: bonds (distance) C4'-P energy: -73.977 bonds (distance) P-C4' energy: -84.600 flat angles C4'-P-C4' energy: -77.315 flat angles P-C4'-P energy: -47.807 tors. eta vs tors. theta energy: -85.007 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1024.539897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.539897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.597553 (E_RNA) where: Base-Base interactions energy: -646.051 where: short stacking energy: -309.384 Base-Backbone interact. energy: -0.692 local terms energy: -378.854341 where: bonds (distance) C4'-P energy: -69.961 bonds (distance) P-C4' energy: -81.499 flat angles C4'-P-C4' energy: -90.178 flat angles P-C4'-P energy: -46.990 tors. eta vs tors. theta energy: -90.226 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1014.911423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.911423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.390236 (E_RNA) where: Base-Base interactions energy: -677.280 where: short stacking energy: -312.239 Base-Backbone interact. energy: -0.254 local terms energy: -338.856801 where: bonds (distance) C4'-P energy: -70.927 bonds (distance) P-C4' energy: -66.339 flat angles C4'-P-C4' energy: -78.159 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -81.716 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: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -963.420125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.420125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.091062 (E_RNA) where: Base-Base interactions energy: -634.281 where: short stacking energy: -289.240 Base-Backbone interact. energy: -1.816 local terms energy: -328.994226 where: bonds (distance) C4'-P energy: -83.115 bonds (distance) P-C4' energy: -70.386 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -75.358 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: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -879.012887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.012887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.929658 (E_RNA) where: Base-Base interactions energy: -581.832 where: short stacking energy: -253.438 Base-Backbone interact. energy: 0.161 local terms energy: -298.258569 where: bonds (distance) C4'-P energy: -61.329 bonds (distance) P-C4' energy: -73.522 flat angles C4'-P-C4' energy: -63.281 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -54.739 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1564.201511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.201511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.035686 (E_RNA) where: Base-Base interactions energy: -1065.832 where: short stacking energy: -444.813 Base-Backbone interact. energy: -1.733 local terms energy: -501.470059 where: bonds (distance) C4'-P energy: -91.046 bonds (distance) P-C4' energy: -88.139 flat angles C4'-P-C4' energy: -103.076 flat angles P-C4'-P energy: -68.148 tors. eta vs tors. theta energy: -151.061 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1484.295704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.295704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.444832 (E_RNA) where: Base-Base interactions energy: -1002.695 where: short stacking energy: -432.796 Base-Backbone interact. energy: -0.508 local terms energy: -490.241730 where: bonds (distance) C4'-P energy: -83.573 bonds (distance) P-C4' energy: -90.225 flat angles C4'-P-C4' energy: -106.028 flat angles P-C4'-P energy: -69.037 tors. eta vs tors. theta energy: -141.378 Dist. restrs. and SS energy: 9.149 (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: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1405.660815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.660815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.088260 (E_RNA) where: Base-Base interactions energy: -946.995 where: short stacking energy: -404.192 Base-Backbone interact. energy: -1.465 local terms energy: -458.628332 where: bonds (distance) C4'-P energy: -80.909 bonds (distance) P-C4' energy: -87.358 flat angles C4'-P-C4' energy: -91.170 flat angles P-C4'-P energy: -62.417 tors. eta vs tors. theta energy: -136.773 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1280.454038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.454038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.363676 (E_RNA) where: Base-Base interactions energy: -861.970 where: short stacking energy: -358.488 Base-Backbone interact. energy: -1.536 local terms energy: -417.857462 where: bonds (distance) C4'-P energy: -73.770 bonds (distance) P-C4' energy: -75.805 flat angles C4'-P-C4' energy: -100.320 flat angles P-C4'-P energy: -61.496 tors. eta vs tors. theta energy: -106.466 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1165.914751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.914751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.882296 (E_RNA) where: Base-Base interactions energy: -792.637 where: short stacking energy: -343.911 Base-Backbone interact. energy: -3.551 local terms energy: -375.694874 where: bonds (distance) C4'-P energy: -64.562 bonds (distance) P-C4' energy: -75.284 flat angles C4'-P-C4' energy: -83.816 flat angles P-C4'-P energy: -52.864 tors. eta vs tors. theta energy: -99.169 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1120.690170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.690170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.109279 (E_RNA) where: Base-Base interactions energy: -745.291 where: short stacking energy: -325.688 Base-Backbone interact. energy: -1.062 local terms energy: -375.756500 where: bonds (distance) C4'-P energy: -69.560 bonds (distance) P-C4' energy: -85.198 flat angles C4'-P-C4' energy: -83.953 flat angles P-C4'-P energy: -55.298 tors. eta vs tors. theta energy: -81.747 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1035.794103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.794103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.316401 (E_RNA) where: Base-Base interactions energy: -668.817 where: short stacking energy: -309.434 Base-Backbone interact. energy: 1.458 local terms energy: -368.957665 where: bonds (distance) C4'-P energy: -78.270 bonds (distance) P-C4' energy: -75.979 flat angles C4'-P-C4' energy: -85.841 flat angles P-C4'-P energy: -56.874 tors. eta vs tors. theta energy: -71.995 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: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -973.612441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.612441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.700418 (E_RNA) where: Base-Base interactions energy: -650.373 where: short stacking energy: -292.628 Base-Backbone interact. energy: 0.634 local terms energy: -324.961334 where: bonds (distance) C4'-P energy: -60.327 bonds (distance) P-C4' energy: -70.909 flat angles C4'-P-C4' energy: -74.695 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -71.474 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -949.701960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.701960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.294041 (E_RNA) where: Base-Base interactions energy: -620.017 where: short stacking energy: -263.141 Base-Backbone interact. energy: 0.749 local terms energy: -332.025794 where: bonds (distance) C4'-P energy: -72.724 bonds (distance) P-C4' energy: -71.928 flat angles C4'-P-C4' energy: -71.152 flat angles P-C4'-P energy: -45.515 tors. eta vs tors. theta energy: -70.707 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -864.171076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.171076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.016203 (E_RNA) where: Base-Base interactions energy: -585.370 where: short stacking energy: -253.055 Base-Backbone interact. energy: 2.807 local terms energy: -283.453385 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -74.484 flat angles C4'-P-C4' energy: -61.557 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -62.293 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1535.852126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.852126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.983423 (E_RNA) where: Base-Base interactions energy: -1065.161 where: short stacking energy: -455.304 Base-Backbone interact. energy: -1.844 local terms energy: -472.979222 where: bonds (distance) C4'-P energy: -81.387 bonds (distance) P-C4' energy: -78.725 flat angles C4'-P-C4' energy: -102.121 flat angles P-C4'-P energy: -65.215 tors. eta vs tors. theta energy: -145.532 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1509.795758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.795758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.528500 (E_RNA) where: Base-Base interactions energy: -1064.678 where: short stacking energy: -438.462 Base-Backbone interact. energy: 0.608 local terms energy: -455.458552 where: bonds (distance) C4'-P energy: -88.733 bonds (distance) P-C4' energy: -79.519 flat angles C4'-P-C4' energy: -97.942 flat angles P-C4'-P energy: -54.792 tors. eta vs tors. theta energy: -134.473 Dist. restrs. and SS energy: 9.733 (S_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: 218 Temperature: 1.000000 Total energy: -1418.168863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.168863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.683433 (E_RNA) where: Base-Base interactions energy: -970.894 where: short stacking energy: -416.171 Base-Backbone interact. energy: -2.829 local terms energy: -445.960170 where: bonds (distance) C4'-P energy: -73.922 bonds (distance) P-C4' energy: -76.311 flat angles C4'-P-C4' energy: -95.100 flat angles P-C4'-P energy: -64.789 tors. eta vs tors. theta energy: -135.837 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: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1284.490043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.490043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.244083 (E_RNA) where: Base-Base interactions energy: -841.164 where: short stacking energy: -369.232 Base-Backbone interact. energy: -0.939 local terms energy: -443.141224 where: bonds (distance) C4'-P energy: -88.540 bonds (distance) P-C4' energy: -84.739 flat angles C4'-P-C4' energy: -90.472 flat angles P-C4'-P energy: -62.828 tors. eta vs tors. theta energy: -116.562 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: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1183.987410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.987410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.160919 (E_RNA) where: Base-Base interactions energy: -794.362 where: short stacking energy: -353.000 Base-Backbone interact. energy: -2.080 local terms energy: -389.718493 where: bonds (distance) C4'-P energy: -84.345 bonds (distance) P-C4' energy: -78.736 flat angles C4'-P-C4' energy: -88.272 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -101.209 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: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1086.102993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.102993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.199117 (E_RNA) where: Base-Base interactions energy: -706.177 where: short stacking energy: -310.962 Base-Backbone interact. energy: 1.216 local terms energy: -382.237891 where: bonds (distance) C4'-P energy: -71.476 bonds (distance) P-C4' energy: -74.780 flat angles C4'-P-C4' energy: -99.341 flat angles P-C4'-P energy: -57.011 tors. eta vs tors. theta energy: -79.630 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1012.409931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.409931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.588345 (E_RNA) where: Base-Base interactions energy: -649.099 where: short stacking energy: -285.161 Base-Backbone interact. energy: -1.775 local terms energy: -364.713541 where: bonds (distance) C4'-P energy: -84.196 bonds (distance) P-C4' energy: -64.756 flat angles C4'-P-C4' energy: -88.123 flat angles P-C4'-P energy: -51.302 tors. eta vs tors. theta energy: -76.337 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -963.679561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.679561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.809744 (E_RNA) where: Base-Base interactions energy: -618.331 where: short stacking energy: -282.436 Base-Backbone interact. energy: 2.762 local terms energy: -350.240519 where: bonds (distance) C4'-P energy: -74.464 bonds (distance) P-C4' energy: -73.073 flat angles C4'-P-C4' energy: -69.002 flat angles P-C4'-P energy: -58.034 tors. eta vs tors. theta energy: -75.668 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: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -922.865797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.865797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.680560 (E_RNA) where: Base-Base interactions energy: -599.608 where: short stacking energy: -263.709 Base-Backbone interact. energy: -1.418 local terms energy: -324.654549 where: bonds (distance) C4'-P energy: -66.837 bonds (distance) P-C4' energy: -75.212 flat angles C4'-P-C4' energy: -65.897 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -77.320 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -901.915577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.915577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.321265 (E_RNA) where: Base-Base interactions energy: -599.717 where: short stacking energy: -247.172 Base-Backbone interact. energy: -1.786 local terms energy: -303.817597 where: bonds (distance) C4'-P energy: -69.167 bonds (distance) P-C4' energy: -62.854 flat angles C4'-P-C4' energy: -77.824 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -55.222 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: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1539.063707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.063707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.517342 (E_RNA) where: Base-Base interactions energy: -1059.197 where: short stacking energy: -457.690 Base-Backbone interact. energy: -1.326 local terms energy: -483.993936 where: bonds (distance) C4'-P energy: -83.982 bonds (distance) P-C4' energy: -75.959 flat angles C4'-P-C4' energy: -106.336 flat angles P-C4'-P energy: -69.223 tors. eta vs tors. theta energy: -148.493 Dist. restrs. and SS energy: 5.454 (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: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1487.053936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.053936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.410205 (E_RNA) where: Base-Base interactions energy: -1032.444 where: short stacking energy: -415.166 Base-Backbone interact. energy: -0.468 local terms energy: -464.498864 where: bonds (distance) C4'-P energy: -92.450 bonds (distance) P-C4' energy: -83.409 flat angles C4'-P-C4' energy: -93.862 flat angles P-C4'-P energy: -60.525 tors. eta vs tors. theta energy: -134.253 Dist. restrs. and SS energy: 10.356 (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: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1394.821455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.821455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.142135 (E_RNA) where: Base-Base interactions energy: -947.856 where: short stacking energy: -416.652 Base-Backbone interact. energy: 1.979 local terms energy: -449.264838 where: bonds (distance) C4'-P energy: -77.951 bonds (distance) P-C4' energy: -89.100 flat angles C4'-P-C4' energy: -95.318 flat angles P-C4'-P energy: -60.612 tors. eta vs tors. theta energy: -126.284 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: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1297.632737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.632737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.512828 (E_RNA) where: Base-Base interactions energy: -872.744 where: short stacking energy: -388.141 Base-Backbone interact. energy: -0.961 local terms energy: -424.808450 where: bonds (distance) C4'-P energy: -76.272 bonds (distance) P-C4' energy: -72.996 flat angles C4'-P-C4' energy: -87.721 flat angles P-C4'-P energy: -62.714 tors. eta vs tors. theta energy: -125.104 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: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1169.719700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.719700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.046044 (E_RNA) where: Base-Base interactions energy: -783.950 where: short stacking energy: -354.091 Base-Backbone interact. energy: -1.995 local terms energy: -385.100527 where: bonds (distance) C4'-P energy: -79.925 bonds (distance) P-C4' energy: -64.910 flat angles C4'-P-C4' energy: -85.540 flat angles P-C4'-P energy: -55.283 tors. eta vs tors. theta energy: -99.443 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1091.622012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.622012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.327251 (E_RNA) where: Base-Base interactions energy: -710.873 where: short stacking energy: -298.522 Base-Backbone interact. energy: -1.961 local terms energy: -379.494026 where: bonds (distance) C4'-P energy: -93.348 bonds (distance) P-C4' energy: -79.581 flat angles C4'-P-C4' energy: -87.332 flat angles P-C4'-P energy: -54.401 tors. eta vs tors. theta energy: -64.831 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1007.750203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.750203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.504088 (E_RNA) where: Base-Base interactions energy: -645.318 where: short stacking energy: -272.119 Base-Backbone interact. energy: -0.408 local terms energy: -364.777767 where: bonds (distance) C4'-P energy: -76.365 bonds (distance) P-C4' energy: -93.238 flat angles C4'-P-C4' energy: -78.750 flat angles P-C4'-P energy: -45.961 tors. eta vs tors. theta energy: -70.463 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: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1000.309860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.309860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.981712 (E_RNA) where: Base-Base interactions energy: -672.628 where: short stacking energy: -289.673 Base-Backbone interact. energy: -1.169 local terms energy: -327.184972 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -65.881 flat angles C4'-P-C4' energy: -66.276 flat angles P-C4'-P energy: -63.187 tors. eta vs tors. theta energy: -73.659 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: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -942.559247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.559247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.486541 (E_RNA) where: Base-Base interactions energy: -620.546 where: short stacking energy: -271.003 Base-Backbone interact. energy: -2.498 local terms energy: -320.442695 where: bonds (distance) C4'-P energy: -66.173 bonds (distance) P-C4' energy: -70.176 flat angles C4'-P-C4' energy: -73.676 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -65.929 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -861.019837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.019837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.344541 (E_RNA) where: Base-Base interactions energy: -538.550 where: short stacking energy: -245.782 Base-Backbone interact. energy: 0.383 local terms energy: -326.176981 where: bonds (distance) C4'-P energy: -59.671 bonds (distance) P-C4' energy: -76.269 flat angles C4'-P-C4' energy: -70.200 flat angles P-C4'-P energy: -52.182 tors. eta vs tors. theta energy: -67.855 Dist. restrs. and SS energy: 3.325 (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: 220 Temperature: 0.900000 Total energy: -1538.418264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.418264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.177023 (E_RNA) where: Base-Base interactions energy: -1071.526 where: short stacking energy: -458.369 Base-Backbone interact. energy: 0.015 local terms energy: -470.666476 where: bonds (distance) C4'-P energy: -92.705 bonds (distance) P-C4' energy: -81.877 flat angles C4'-P-C4' energy: -93.776 flat angles P-C4'-P energy: -58.091 tors. eta vs tors. theta energy: -144.217 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1484.327828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.327828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.383083 (E_RNA) where: Base-Base interactions energy: -1035.012 where: short stacking energy: -416.967 Base-Backbone interact. energy: 1.545 local terms energy: -459.916492 where: bonds (distance) C4'-P energy: -80.752 bonds (distance) P-C4' energy: -97.006 flat angles C4'-P-C4' energy: -96.825 flat angles P-C4'-P energy: -58.061 tors. eta vs tors. theta energy: -127.272 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1417.447021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.447021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.476799 (E_RNA) where: Base-Base interactions energy: -961.996 where: short stacking energy: -411.799 Base-Backbone interact. energy: 1.926 local terms energy: -459.407125 where: bonds (distance) C4'-P energy: -87.812 bonds (distance) P-C4' energy: -86.270 flat angles C4'-P-C4' energy: -93.853 flat angles P-C4'-P energy: -65.052 tors. eta vs tors. theta energy: -126.419 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: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1293.141122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.141122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.381967 (E_RNA) where: Base-Base interactions energy: -895.411 where: short stacking energy: -370.728 Base-Backbone interact. energy: -0.165 local terms energy: -398.806293 where: bonds (distance) C4'-P energy: -68.533 bonds (distance) P-C4' energy: -82.772 flat angles C4'-P-C4' energy: -86.169 flat angles P-C4'-P energy: -56.866 tors. eta vs tors. theta energy: -104.465 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1171.899838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.899838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.369880 (E_RNA) where: Base-Base interactions energy: -792.411 where: short stacking energy: -341.154 Base-Backbone interact. energy: 3.425 local terms energy: -385.382974 where: bonds (distance) C4'-P energy: -71.232 bonds (distance) P-C4' energy: -81.714 flat angles C4'-P-C4' energy: -82.703 flat angles P-C4'-P energy: -46.175 tors. eta vs tors. theta energy: -103.558 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1084.428795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.428795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.190369 (E_RNA) where: Base-Base interactions energy: -693.660 where: short stacking energy: -300.447 Base-Backbone interact. energy: 1.922 local terms energy: -395.451834 where: bonds (distance) C4'-P energy: -73.778 bonds (distance) P-C4' energy: -82.868 flat angles C4'-P-C4' energy: -91.724 flat angles P-C4'-P energy: -60.107 tors. eta vs tors. theta energy: -86.974 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1008.567246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.567246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.179372 (E_RNA) where: Base-Base interactions energy: -643.923 where: short stacking energy: -287.642 Base-Backbone interact. energy: 1.050 local terms energy: -367.306322 where: bonds (distance) C4'-P energy: -94.757 bonds (distance) P-C4' energy: -79.329 flat angles C4'-P-C4' energy: -71.767 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -78.595 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1007.290372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.290372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.877011 (E_RNA) where: Base-Base interactions energy: -659.744 where: short stacking energy: -299.422 Base-Backbone interact. energy: -0.268 local terms energy: -348.865022 where: bonds (distance) C4'-P energy: -65.998 bonds (distance) P-C4' energy: -76.474 flat angles C4'-P-C4' energy: -72.445 flat angles P-C4'-P energy: -58.677 tors. eta vs tors. theta energy: -75.271 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -942.690777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.690777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.116362 (E_RNA) where: Base-Base interactions energy: -611.252 where: short stacking energy: -269.360 Base-Backbone interact. energy: 0.135 local terms energy: -332.999407 where: bonds (distance) C4'-P energy: -72.746 bonds (distance) P-C4' energy: -71.984 flat angles C4'-P-C4' energy: -77.935 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -66.852 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -900.563674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.563674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.477237 (E_RNA) where: Base-Base interactions energy: -588.422 where: short stacking energy: -248.936 Base-Backbone interact. energy: 1.456 local terms energy: -317.511068 where: bonds (distance) C4'-P energy: -66.189 bonds (distance) P-C4' energy: -66.898 flat angles C4'-P-C4' energy: -71.559 flat angles P-C4'-P energy: -43.576 tors. eta vs tors. theta energy: -69.289 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: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1544.963994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.963994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.292060 (E_RNA) where: Base-Base interactions energy: -1056.007 where: short stacking energy: -456.521 Base-Backbone interact. energy: -1.627 local terms energy: -492.657967 where: bonds (distance) C4'-P energy: -90.987 bonds (distance) P-C4' energy: -81.979 flat angles C4'-P-C4' energy: -98.359 flat angles P-C4'-P energy: -66.226 tors. eta vs tors. theta energy: -155.106 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1482.743841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.743841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.113871 (E_RNA) where: Base-Base interactions energy: -1041.387 where: short stacking energy: -426.830 Base-Backbone interact. energy: -0.110 local terms energy: -450.616434 where: bonds (distance) C4'-P energy: -78.700 bonds (distance) P-C4' energy: -74.132 flat angles C4'-P-C4' energy: -102.391 flat angles P-C4'-P energy: -60.198 tors. eta vs tors. theta energy: -135.196 Dist. restrs. and SS energy: 9.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1397.397695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.397695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.293823 (E_RNA) where: Base-Base interactions energy: -973.423 where: short stacking energy: -418.857 Base-Backbone interact. energy: -0.075 local terms energy: -425.795844 where: bonds (distance) C4'-P energy: -64.373 bonds (distance) P-C4' energy: -77.031 flat angles C4'-P-C4' energy: -89.396 flat angles P-C4'-P energy: -67.046 tors. eta vs tors. theta energy: -127.949 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1293.386216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.386216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.010462 (E_RNA) where: Base-Base interactions energy: -864.743 where: short stacking energy: -370.929 Base-Backbone interact. energy: -1.762 local terms energy: -427.505153 where: bonds (distance) C4'-P energy: -68.206 bonds (distance) P-C4' energy: -88.867 flat angles C4'-P-C4' energy: -95.782 flat angles P-C4'-P energy: -54.150 tors. eta vs tors. theta energy: -120.500 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: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1133.500090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.500090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.296702 (E_RNA) where: Base-Base interactions energy: -740.386 where: short stacking energy: -322.179 Base-Backbone interact. energy: -0.750 local terms energy: -393.160094 where: bonds (distance) C4'-P energy: -78.483 bonds (distance) P-C4' energy: -90.141 flat angles C4'-P-C4' energy: -83.713 flat angles P-C4'-P energy: -49.863 tors. eta vs tors. theta energy: -90.960 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: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1133.899647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.899647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.718274 (E_RNA) where: Base-Base interactions energy: -765.656 where: short stacking energy: -320.130 Base-Backbone interact. energy: 0.154 local terms energy: -369.215920 where: bonds (distance) C4'-P energy: -72.961 bonds (distance) P-C4' energy: -73.663 flat angles C4'-P-C4' energy: -91.433 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -90.345 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1002.444141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.444141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.993910 (E_RNA) where: Base-Base interactions energy: -646.523 where: short stacking energy: -305.013 Base-Backbone interact. energy: 1.727 local terms energy: -358.198173 where: bonds (distance) C4'-P energy: -65.506 bonds (distance) P-C4' energy: -70.752 flat angles C4'-P-C4' energy: -85.969 flat angles P-C4'-P energy: -51.245 tors. eta vs tors. theta energy: -84.727 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1018.559251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.559251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.026425 (E_RNA) where: Base-Base interactions energy: -661.304 where: short stacking energy: -304.578 Base-Backbone interact. energy: 1.749 local terms energy: -361.471329 where: bonds (distance) C4'-P energy: -72.653 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -84.843 flat angles P-C4'-P energy: -56.047 tors. eta vs tors. theta energy: -86.311 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: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -929.903811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.903811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.693252 (E_RNA) where: Base-Base interactions energy: -618.279 where: short stacking energy: -264.969 Base-Backbone interact. energy: -3.239 local terms energy: -309.174908 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -68.497 flat angles C4'-P-C4' energy: -76.115 flat angles P-C4'-P energy: -51.131 tors. eta vs tors. theta energy: -56.426 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: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -926.766538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.766538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.775436 (E_RNA) where: Base-Base interactions energy: -634.394 where: short stacking energy: -270.163 Base-Backbone interact. energy: 0.630 local terms energy: -295.012045 where: bonds (distance) C4'-P energy: -65.959 bonds (distance) P-C4' energy: -60.768 flat angles C4'-P-C4' energy: -63.063 flat angles P-C4'-P energy: -46.214 tors. eta vs tors. theta energy: -59.008 Dist. restrs. and SS energy: 2.009 (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: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1549.568581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.568581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.404283 (E_RNA) where: Base-Base interactions energy: -1065.532 where: short stacking energy: -463.444 Base-Backbone interact. energy: -3.357 local terms energy: -486.515239 where: bonds (distance) C4'-P energy: -88.882 bonds (distance) P-C4' energy: -80.604 flat angles C4'-P-C4' energy: -98.476 flat angles P-C4'-P energy: -67.392 tors. eta vs tors. theta energy: -151.160 Dist. restrs. and SS energy: 5.836 (S_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: 222 Temperature: 0.950000 Total energy: -1488.930204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.930204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.852342 (E_RNA) where: Base-Base interactions energy: -1029.566 where: short stacking energy: -428.051 Base-Backbone interact. energy: -1.672 local terms energy: -466.614074 where: bonds (distance) C4'-P energy: -69.371 bonds (distance) P-C4' energy: -83.614 flat angles C4'-P-C4' energy: -97.372 flat angles P-C4'-P energy: -72.546 tors. eta vs tors. theta energy: -143.711 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1403.831595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.831595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.194119 (E_RNA) where: Base-Base interactions energy: -944.813 where: short stacking energy: -396.420 Base-Backbone interact. energy: 0.005 local terms energy: -459.386306 where: bonds (distance) C4'-P energy: -94.342 bonds (distance) P-C4' energy: -75.653 flat angles C4'-P-C4' energy: -93.670 flat angles P-C4'-P energy: -63.762 tors. eta vs tors. theta energy: -131.961 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: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1298.062484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.062484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.793283 (E_RNA) where: Base-Base interactions energy: -868.077 where: short stacking energy: -370.941 Base-Backbone interact. energy: -2.290 local terms energy: -428.425933 where: bonds (distance) C4'-P energy: -77.083 bonds (distance) P-C4' energy: -85.155 flat angles C4'-P-C4' energy: -93.287 flat angles P-C4'-P energy: -55.891 tors. eta vs tors. theta energy: -117.009 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: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1148.837159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.837159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.604264 (E_RNA) where: Base-Base interactions energy: -755.158 where: short stacking energy: -339.388 Base-Backbone interact. energy: 4.580 local terms energy: -399.026406 where: bonds (distance) C4'-P energy: -77.141 bonds (distance) P-C4' energy: -81.638 flat angles C4'-P-C4' energy: -89.150 flat angles P-C4'-P energy: -52.266 tors. eta vs tors. theta energy: -98.832 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: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1115.262403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.262403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.589666 (E_RNA) where: Base-Base interactions energy: -768.005 where: short stacking energy: -339.305 Base-Backbone interact. energy: 1.987 local terms energy: -352.571137 where: bonds (distance) C4'-P energy: -61.877 bonds (distance) P-C4' energy: -72.193 flat angles C4'-P-C4' energy: -70.073 flat angles P-C4'-P energy: -52.756 tors. eta vs tors. theta energy: -95.673 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -976.602609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.602609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.946975 (E_RNA) where: Base-Base interactions energy: -640.201 where: short stacking energy: -294.532 Base-Backbone interact. energy: -0.833 local terms energy: -338.912552 where: bonds (distance) C4'-P energy: -67.880 bonds (distance) P-C4' energy: -77.114 flat angles C4'-P-C4' energy: -72.976 flat angles P-C4'-P energy: -47.880 tors. eta vs tors. theta energy: -73.062 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -961.795893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.795893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.017546 (E_RNA) where: Base-Base interactions energy: -622.463 where: short stacking energy: -271.811 Base-Backbone interact. energy: -1.834 local terms energy: -338.720497 where: bonds (distance) C4'-P energy: -72.696 bonds (distance) P-C4' energy: -65.698 flat angles C4'-P-C4' energy: -83.448 flat angles P-C4'-P energy: -47.789 tors. eta vs tors. theta energy: -69.090 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -945.118243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.118243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.710417 (E_RNA) where: Base-Base interactions energy: -630.616 where: short stacking energy: -259.235 Base-Backbone interact. energy: -0.475 local terms energy: -316.619235 where: bonds (distance) C4'-P energy: -59.473 bonds (distance) P-C4' energy: -71.931 flat angles C4'-P-C4' energy: -84.472 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -61.552 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: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -885.869854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.869854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.715822 (E_RNA) where: Base-Base interactions energy: -564.357 where: short stacking energy: -242.208 Base-Backbone interact. energy: -0.273 local terms energy: -324.085855 where: bonds (distance) C4'-P energy: -69.305 bonds (distance) P-C4' energy: -79.835 flat angles C4'-P-C4' energy: -71.003 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1534.145302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.145302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.756549 (E_RNA) where: Base-Base interactions energy: -1059.431 where: short stacking energy: -452.473 Base-Backbone interact. energy: -1.820 local terms energy: -476.505535 where: bonds (distance) C4'-P energy: -83.920 bonds (distance) P-C4' energy: -94.123 flat angles C4'-P-C4' energy: -99.356 flat angles P-C4'-P energy: -59.796 tors. eta vs tors. theta energy: -139.310 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: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1479.782122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.782122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.857940 (E_RNA) where: Base-Base interactions energy: -1018.140 where: short stacking energy: -418.230 Base-Backbone interact. energy: -0.002 local terms energy: -470.716081 where: bonds (distance) C4'-P energy: -90.794 bonds (distance) P-C4' energy: -78.005 flat angles C4'-P-C4' energy: -100.938 flat angles P-C4'-P energy: -62.466 tors. eta vs tors. theta energy: -138.513 Dist. restrs. and SS energy: 9.076 (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: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1390.586686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.586686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.834887 (E_RNA) where: Base-Base interactions energy: -939.452 where: short stacking energy: -411.579 Base-Backbone interact. energy: -1.441 local terms energy: -449.941997 where: bonds (distance) C4'-P energy: -79.014 bonds (distance) P-C4' energy: -93.141 flat angles C4'-P-C4' energy: -95.043 flat angles P-C4'-P energy: -64.059 tors. eta vs tors. theta energy: -118.686 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: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1327.977640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.977640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.309617 (E_RNA) where: Base-Base interactions energy: -921.765 where: short stacking energy: -406.540 Base-Backbone interact. energy: 0.925 local terms energy: -407.470007 where: bonds (distance) C4'-P energy: -70.960 bonds (distance) P-C4' energy: -87.630 flat angles C4'-P-C4' energy: -82.171 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -119.870 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: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1174.582786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.582786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.389216 (E_RNA) where: Base-Base interactions energy: -776.402 where: short stacking energy: -345.079 Base-Backbone interact. energy: -1.656 local terms energy: -398.331285 where: bonds (distance) C4'-P energy: -78.474 bonds (distance) P-C4' energy: -79.517 flat angles C4'-P-C4' energy: -84.263 flat angles P-C4'-P energy: -59.150 tors. eta vs tors. theta energy: -96.928 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1043.809698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.809698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.590361 (E_RNA) where: Base-Base interactions energy: -675.927 where: short stacking energy: -311.617 Base-Backbone interact. energy: -1.048 local terms energy: -370.615808 where: bonds (distance) C4'-P energy: -74.604 bonds (distance) P-C4' energy: -72.977 flat angles C4'-P-C4' energy: -94.924 flat angles P-C4'-P energy: -54.312 tors. eta vs tors. theta energy: -73.800 Dist. restrs. and SS energy: 3.781 (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: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -979.264603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.264603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.494920 (E_RNA) where: Base-Base interactions energy: -626.885 where: short stacking energy: -277.221 Base-Backbone interact. energy: 2.775 local terms energy: -358.385181 where: bonds (distance) C4'-P energy: -59.846 bonds (distance) P-C4' energy: -78.889 flat angles C4'-P-C4' energy: -84.264 flat angles P-C4'-P energy: -54.928 tors. eta vs tors. theta energy: -80.458 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -976.578652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.578652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.775735 (E_RNA) where: Base-Base interactions energy: -671.221 where: short stacking energy: -267.473 Base-Backbone interact. energy: 0.455 local terms energy: -307.009849 where: bonds (distance) C4'-P energy: -60.739 bonds (distance) P-C4' energy: -66.628 flat angles C4'-P-C4' energy: -75.991 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -71.533 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: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -929.758155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.758155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.298573 (E_RNA) where: Base-Base interactions energy: -584.866 where: short stacking energy: -260.660 Base-Backbone interact. energy: -1.735 local terms energy: -344.697399 where: bonds (distance) C4'-P energy: -60.362 bonds (distance) P-C4' energy: -88.048 flat angles C4'-P-C4' energy: -86.850 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -69.538 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -875.727317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.727317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.180831 (E_RNA) where: Base-Base interactions energy: -577.643 where: short stacking energy: -258.549 Base-Backbone interact. energy: -1.093 local terms energy: -300.445133 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -60.986 flat angles C4'-P-C4' energy: -72.290 flat angles P-C4'-P energy: -47.615 tors. eta vs tors. theta energy: -66.911 Dist. restrs. and SS energy: 3.454 (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: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1542.595300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.595300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.774414 (E_RNA) where: Base-Base interactions energy: -1067.586 where: short stacking energy: -430.389 Base-Backbone interact. energy: -3.725 local terms energy: -475.463303 where: bonds (distance) C4'-P energy: -92.832 bonds (distance) P-C4' energy: -81.253 flat angles C4'-P-C4' energy: -98.764 flat angles P-C4'-P energy: -64.502 tors. eta vs tors. theta energy: -138.113 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1467.900362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.900362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.322789 (E_RNA) where: Base-Base interactions energy: -1021.657 where: short stacking energy: -431.271 Base-Backbone interact. energy: -0.358 local terms energy: -455.308382 where: bonds (distance) C4'-P energy: -77.013 bonds (distance) P-C4' energy: -84.737 flat angles C4'-P-C4' energy: -99.947 flat angles P-C4'-P energy: -58.710 tors. eta vs tors. theta energy: -134.902 Dist. restrs. and SS energy: 9.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1386.422849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.422849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.689737 (E_RNA) where: Base-Base interactions energy: -930.892 where: short stacking energy: -391.418 Base-Backbone interact. energy: -1.617 local terms energy: -454.180640 where: bonds (distance) C4'-P energy: -82.721 bonds (distance) P-C4' energy: -75.481 flat angles C4'-P-C4' energy: -100.664 flat angles P-C4'-P energy: -63.794 tors. eta vs tors. theta energy: -131.521 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: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1308.402454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.402454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.332022 (E_RNA) where: Base-Base interactions energy: -893.309 where: short stacking energy: -379.332 Base-Backbone interact. energy: -1.543 local terms energy: -414.479981 where: bonds (distance) C4'-P energy: -73.546 bonds (distance) P-C4' energy: -84.296 flat angles C4'-P-C4' energy: -85.063 flat angles P-C4'-P energy: -59.590 tors. eta vs tors. theta energy: -111.986 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: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1152.079335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.079335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.487413 (E_RNA) where: Base-Base interactions energy: -753.870 where: short stacking energy: -341.510 Base-Backbone interact. energy: -2.897 local terms energy: -396.720329 where: bonds (distance) C4'-P energy: -73.087 bonds (distance) P-C4' energy: -76.907 flat angles C4'-P-C4' energy: -88.569 flat angles P-C4'-P energy: -64.730 tors. eta vs tors. theta energy: -93.428 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1099.427492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.427492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.699706 (E_RNA) where: Base-Base interactions energy: -724.572 where: short stacking energy: -321.059 Base-Backbone interact. energy: -1.222 local terms energy: -373.906100 where: bonds (distance) C4'-P energy: -79.284 bonds (distance) P-C4' energy: -71.987 flat angles C4'-P-C4' energy: -78.651 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -97.336 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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1016.517367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.517367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.820862 (E_RNA) where: Base-Base interactions energy: -683.329 where: short stacking energy: -262.935 Base-Backbone interact. energy: -0.046 local terms energy: -335.446206 where: bonds (distance) C4'-P energy: -62.077 bonds (distance) P-C4' energy: -73.307 flat angles C4'-P-C4' energy: -83.102 flat angles P-C4'-P energy: -46.692 tors. eta vs tors. theta energy: -70.269 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -968.886931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.886931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.913642 (E_RNA) where: Base-Base interactions energy: -623.058 where: short stacking energy: -278.957 Base-Backbone interact. energy: 1.463 local terms energy: -349.318602 where: bonds (distance) C4'-P energy: -72.669 bonds (distance) P-C4' energy: -79.705 flat angles C4'-P-C4' energy: -69.418 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -79.300 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: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -921.552524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.552524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.203625 (E_RNA) where: Base-Base interactions energy: -595.854 where: short stacking energy: -255.062 Base-Backbone interact. energy: 0.826 local terms energy: -328.174906 where: bonds (distance) C4'-P energy: -63.689 bonds (distance) P-C4' energy: -70.819 flat angles C4'-P-C4' energy: -76.731 flat angles P-C4'-P energy: -58.682 tors. eta vs tors. theta energy: -58.254 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -909.969097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.969097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.081480 (E_RNA) where: Base-Base interactions energy: -616.714 where: short stacking energy: -265.674 Base-Backbone interact. energy: -0.880 local terms energy: -295.487934 where: bonds (distance) C4'-P energy: -76.217 bonds (distance) P-C4' energy: -66.210 flat angles C4'-P-C4' energy: -60.620 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -58.156 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: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1548.721035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.721035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.231493 (E_RNA) where: Base-Base interactions energy: -1067.360 where: short stacking energy: -441.703 Base-Backbone interact. energy: -1.802 local terms energy: -484.070377 where: bonds (distance) C4'-P energy: -82.736 bonds (distance) P-C4' energy: -102.680 flat angles C4'-P-C4' energy: -96.854 flat angles P-C4'-P energy: -62.119 tors. eta vs tors. theta energy: -139.682 Dist. restrs. and SS energy: 4.510 (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: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1516.759900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.759900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.349234 (E_RNA) where: Base-Base interactions energy: -1047.607 where: short stacking energy: -429.182 Base-Backbone interact. energy: -0.596 local terms energy: -478.146453 where: bonds (distance) C4'-P energy: -85.376 bonds (distance) P-C4' energy: -92.527 flat angles C4'-P-C4' energy: -98.555 flat angles P-C4'-P energy: -70.435 tors. eta vs tors. theta energy: -131.254 Dist. restrs. and SS energy: 9.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1365.680019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.680019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.350065 (E_RNA) where: Base-Base interactions energy: -922.346 where: short stacking energy: -394.676 Base-Backbone interact. energy: -2.500 local terms energy: -441.504760 where: bonds (distance) C4'-P energy: -80.540 bonds (distance) P-C4' energy: -79.171 flat angles C4'-P-C4' energy: -89.111 flat angles P-C4'-P energy: -64.633 tors. eta vs tors. theta energy: -128.050 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: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1339.830959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.830959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.019712 (E_RNA) where: Base-Base interactions energy: -919.109 where: short stacking energy: -389.933 Base-Backbone interact. energy: -1.779 local terms energy: -420.132131 where: bonds (distance) C4'-P energy: -79.067 bonds (distance) P-C4' energy: -79.507 flat angles C4'-P-C4' energy: -89.481 flat angles P-C4'-P energy: -52.695 tors. eta vs tors. theta energy: -119.382 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: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1170.796610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.796610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.741156 (E_RNA) where: Base-Base interactions energy: -779.518 where: short stacking energy: -333.674 Base-Backbone interact. energy: 0.724 local terms energy: -392.947243 where: bonds (distance) C4'-P energy: -79.027 bonds (distance) P-C4' energy: -64.994 flat angles C4'-P-C4' energy: -91.236 flat angles P-C4'-P energy: -57.525 tors. eta vs tors. theta energy: -100.165 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: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1049.079218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.079218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.294367 (E_RNA) where: Base-Base interactions energy: -680.260 where: short stacking energy: -320.304 Base-Backbone interact. energy: -0.668 local terms energy: -369.366568 where: bonds (distance) C4'-P energy: -67.359 bonds (distance) P-C4' energy: -75.520 flat angles C4'-P-C4' energy: -89.525 flat angles P-C4'-P energy: -47.550 tors. eta vs tors. theta energy: -89.412 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: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1044.939697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.939697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.872132 (E_RNA) where: Base-Base interactions energy: -695.922 where: short stacking energy: -292.591 Base-Backbone interact. energy: -0.784 local terms energy: -350.165885 where: bonds (distance) C4'-P energy: -70.894 bonds (distance) P-C4' energy: -77.737 flat angles C4'-P-C4' energy: -74.999 flat angles P-C4'-P energy: -53.481 tors. eta vs tors. theta energy: -73.055 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: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -965.019426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.019426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.282002 (E_RNA) where: Base-Base interactions energy: -623.840 where: short stacking energy: -271.782 Base-Backbone interact. energy: -2.437 local terms energy: -343.005551 where: bonds (distance) C4'-P energy: -65.650 bonds (distance) P-C4' energy: -95.328 flat angles C4'-P-C4' energy: -72.330 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -70.908 Dist. restrs. and SS energy: 4.263 (S_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: 225 Temperature: 1.300000 Total energy: -922.788312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.788312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.405731 (E_RNA) where: Base-Base interactions energy: -606.586 where: short stacking energy: -266.473 Base-Backbone interact. energy: 2.021 local terms energy: -321.841192 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -77.298 flat angles C4'-P-C4' energy: -71.649 flat angles P-C4'-P energy: -62.581 tors. eta vs tors. theta energy: -58.998 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -914.516553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.516553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.168987 (E_RNA) where: Base-Base interactions energy: -587.300 where: short stacking energy: -258.746 Base-Backbone interact. energy: -1.639 local terms energy: -332.229407 where: bonds (distance) C4'-P energy: -72.258 bonds (distance) P-C4' energy: -69.879 flat angles C4'-P-C4' energy: -73.371 flat angles P-C4'-P energy: -50.920 tors. eta vs tors. theta energy: -65.802 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1543.899836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.899836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.110238 (E_RNA) where: Base-Base interactions energy: -1058.105 where: short stacking energy: -451.782 Base-Backbone interact. energy: 0.374 local terms energy: -490.379854 where: bonds (distance) C4'-P energy: -85.401 bonds (distance) P-C4' energy: -103.866 flat angles C4'-P-C4' energy: -101.433 flat angles P-C4'-P energy: -59.471 tors. eta vs tors. theta energy: -140.209 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: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1504.461346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.461346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.822903 (E_RNA) where: Base-Base interactions energy: -1029.863 where: short stacking energy: -418.536 Base-Backbone interact. energy: 3.676 local terms energy: -487.635690 where: bonds (distance) C4'-P energy: -85.132 bonds (distance) P-C4' energy: -95.602 flat angles C4'-P-C4' energy: -103.168 flat angles P-C4'-P energy: -64.633 tors. eta vs tors. theta energy: -139.100 Dist. restrs. and SS energy: 9.362 (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: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1369.211909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.211909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.760445 (E_RNA) where: Base-Base interactions energy: -921.692 where: short stacking energy: -417.595 Base-Backbone interact. energy: -3.381 local terms energy: -444.686949 where: bonds (distance) C4'-P energy: -83.825 bonds (distance) P-C4' energy: -81.669 flat angles C4'-P-C4' energy: -94.459 flat angles P-C4'-P energy: -54.703 tors. eta vs tors. theta energy: -130.030 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: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1326.749327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.749327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.328025 (E_RNA) where: Base-Base interactions energy: -884.586 where: short stacking energy: -374.639 Base-Backbone interact. energy: -1.186 local terms energy: -441.556310 where: bonds (distance) C4'-P energy: -85.241 bonds (distance) P-C4' energy: -78.406 flat angles C4'-P-C4' energy: -96.878 flat angles P-C4'-P energy: -65.772 tors. eta vs tors. theta energy: -115.259 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: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1177.995522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.995522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.857159 (E_RNA) where: Base-Base interactions energy: -765.548 where: short stacking energy: -339.608 Base-Backbone interact. energy: 1.014 local terms energy: -415.323269 where: bonds (distance) C4'-P energy: -92.434 bonds (distance) P-C4' energy: -77.485 flat angles C4'-P-C4' energy: -92.144 flat angles P-C4'-P energy: -53.239 tors. eta vs tors. theta energy: -100.021 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: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1052.332189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.332189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.805066 (E_RNA) where: Base-Base interactions energy: -684.062 where: short stacking energy: -331.850 Base-Backbone interact. energy: 0.459 local terms energy: -369.202990 where: bonds (distance) C4'-P energy: -67.247 bonds (distance) P-C4' energy: -71.194 flat angles C4'-P-C4' energy: -76.719 flat angles P-C4'-P energy: -57.314 tors. eta vs tors. theta energy: -96.729 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: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -979.520124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.520124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.805972 (E_RNA) where: Base-Base interactions energy: -646.757 where: short stacking energy: -283.186 Base-Backbone interact. energy: -1.068 local terms energy: -337.981425 where: bonds (distance) C4'-P energy: -81.832 bonds (distance) P-C4' energy: -76.201 flat angles C4'-P-C4' energy: -76.103 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -67.861 Dist. restrs. and SS energy: 6.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1010.459073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.459073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.475049 (E_RNA) where: Base-Base interactions energy: -656.632 where: short stacking energy: -286.273 Base-Backbone interact. energy: 3.479 local terms energy: -359.321797 where: bonds (distance) C4'-P energy: -83.651 bonds (distance) P-C4' energy: -68.558 flat angles C4'-P-C4' energy: -93.026 flat angles P-C4'-P energy: -47.088 tors. eta vs tors. theta energy: -66.999 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: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -948.322957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.322957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.512051 (E_RNA) where: Base-Base interactions energy: -622.191 where: short stacking energy: -268.297 Base-Backbone interact. energy: 1.056 local terms energy: -332.376804 where: bonds (distance) C4'-P energy: -69.932 bonds (distance) P-C4' energy: -71.940 flat angles C4'-P-C4' energy: -69.290 flat angles P-C4'-P energy: -50.049 tors. eta vs tors. theta energy: -71.166 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -894.084465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.084465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.156919 (E_RNA) where: Base-Base interactions energy: -570.689 where: short stacking energy: -264.238 Base-Backbone interact. energy: 0.551 local terms energy: -331.018903 where: bonds (distance) C4'-P energy: -77.308 bonds (distance) P-C4' energy: -75.188 flat angles C4'-P-C4' energy: -65.813 flat angles P-C4'-P energy: -53.898 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1550.663675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.663675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.705155 (E_RNA) where: Base-Base interactions energy: -1074.430 where: short stacking energy: -451.657 Base-Backbone interact. energy: -0.663 local terms energy: -478.611970 where: bonds (distance) C4'-P energy: -94.010 bonds (distance) P-C4' energy: -79.836 flat angles C4'-P-C4' energy: -100.602 flat angles P-C4'-P energy: -64.434 tors. eta vs tors. theta energy: -139.729 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: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1503.389709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.389709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.004297 (E_RNA) where: Base-Base interactions energy: -1041.896 where: short stacking energy: -426.743 Base-Backbone interact. energy: -1.578 local terms energy: -470.530208 where: bonds (distance) C4'-P energy: -80.094 bonds (distance) P-C4' energy: -85.681 flat angles C4'-P-C4' energy: -104.451 flat angles P-C4'-P energy: -60.117 tors. eta vs tors. theta energy: -140.187 Dist. restrs. and SS energy: 10.615 (S_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: 227 Temperature: 1.000000 Total energy: -1318.636872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.636872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.929377 (E_RNA) where: Base-Base interactions energy: -870.210 where: short stacking energy: -379.514 Base-Backbone interact. energy: -3.277 local terms energy: -446.442537 where: bonds (distance) C4'-P energy: -81.224 bonds (distance) P-C4' energy: -86.534 flat angles C4'-P-C4' energy: -86.744 flat angles P-C4'-P energy: -69.504 tors. eta vs tors. theta energy: -122.437 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: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1321.101840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.101840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.512301 (E_RNA) where: Base-Base interactions energy: -887.619 where: short stacking energy: -390.211 Base-Backbone interact. energy: 0.623 local terms energy: -434.516438 where: bonds (distance) C4'-P energy: -81.268 bonds (distance) P-C4' energy: -78.012 flat angles C4'-P-C4' energy: -97.923 flat angles P-C4'-P energy: -59.881 tors. eta vs tors. theta energy: -117.433 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: 227 Temperature: 1.100000 Total energy: -1137.467781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.467781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.951596 (E_RNA) where: Base-Base interactions energy: -750.495 where: short stacking energy: -326.581 Base-Backbone interact. energy: 1.606 local terms energy: -389.062867 where: bonds (distance) C4'-P energy: -84.343 bonds (distance) P-C4' energy: -83.361 flat angles C4'-P-C4' energy: -90.896 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -88.784 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: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1087.331196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.331196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.189004 (E_RNA) where: Base-Base interactions energy: -722.873 where: short stacking energy: -315.261 Base-Backbone interact. energy: -1.647 local terms energy: -363.668665 where: bonds (distance) C4'-P energy: -67.321 bonds (distance) P-C4' energy: -79.149 flat angles C4'-P-C4' energy: -72.061 flat angles P-C4'-P energy: -62.749 tors. eta vs tors. theta energy: -82.388 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1035.605400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.605400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.500092 (E_RNA) where: Base-Base interactions energy: -698.672 where: short stacking energy: -314.080 Base-Backbone interact. energy: 0.482 local terms energy: -340.310248 where: bonds (distance) C4'-P energy: -61.658 bonds (distance) P-C4' energy: -74.124 flat angles C4'-P-C4' energy: -73.616 flat angles P-C4'-P energy: -51.188 tors. eta vs tors. theta energy: -79.724 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1017.263001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.263001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.189751 (E_RNA) where: Base-Base interactions energy: -662.822 where: short stacking energy: -274.415 Base-Backbone interact. energy: -1.451 local terms energy: -354.917067 where: bonds (distance) C4'-P energy: -79.175 bonds (distance) P-C4' energy: -78.111 flat angles C4'-P-C4' energy: -81.390 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -76.631 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -922.488362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.488362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.290044 (E_RNA) where: Base-Base interactions energy: -599.250 where: short stacking energy: -256.931 Base-Backbone interact. energy: 3.895 local terms energy: -331.935035 where: bonds (distance) C4'-P energy: -76.004 bonds (distance) P-C4' energy: -72.878 flat angles C4'-P-C4' energy: -77.630 flat angles P-C4'-P energy: -45.234 tors. eta vs tors. theta energy: -60.189 Dist. restrs. and SS energy: 4.802 (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: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -888.900905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.900905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.974427 (E_RNA) where: Base-Base interactions energy: -580.917 where: short stacking energy: -256.991 Base-Backbone interact. energy: -2.440 local terms energy: -308.617018 where: bonds (distance) C4'-P energy: -72.099 bonds (distance) P-C4' energy: -72.197 flat angles C4'-P-C4' energy: -65.108 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -63.271 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: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1560.852317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.852317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.798383 (E_RNA) where: Base-Base interactions energy: -1084.666 where: short stacking energy: -441.995 Base-Backbone interact. energy: -2.673 local terms energy: -479.459183 where: bonds (distance) C4'-P energy: -79.088 bonds (distance) P-C4' energy: -86.895 flat angles C4'-P-C4' energy: -102.107 flat angles P-C4'-P energy: -67.030 tors. eta vs tors. theta energy: -144.339 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1482.927068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.927068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.256418 (E_RNA) where: Base-Base interactions energy: -1027.935 where: short stacking energy: -437.964 Base-Backbone interact. energy: -1.424 local terms energy: -462.897420 where: bonds (distance) C4'-P energy: -77.054 bonds (distance) P-C4' energy: -90.874 flat angles C4'-P-C4' energy: -102.686 flat angles P-C4'-P energy: -61.264 tors. eta vs tors. theta energy: -131.020 Dist. restrs. and SS energy: 9.329 (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: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1344.393599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.393599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.853024 (E_RNA) where: Base-Base interactions energy: -925.155 where: short stacking energy: -391.986 Base-Backbone interact. energy: -3.061 local terms energy: -417.637288 where: bonds (distance) C4'-P energy: -78.811 bonds (distance) P-C4' energy: -75.441 flat angles C4'-P-C4' energy: -94.273 flat angles P-C4'-P energy: -51.243 tors. eta vs tors. theta energy: -117.869 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: 228 Temperature: 1.050000 Total energy: -1321.892721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.892721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.293608 (E_RNA) where: Base-Base interactions energy: -866.496 where: short stacking energy: -373.763 Base-Backbone interact. energy: -2.674 local terms energy: -454.122903 where: bonds (distance) C4'-P energy: -86.433 bonds (distance) P-C4' energy: -92.655 flat angles C4'-P-C4' energy: -83.723 flat angles P-C4'-P energy: -69.091 tors. eta vs tors. theta energy: -122.221 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1142.108879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.108879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.515435 (E_RNA) where: Base-Base interactions energy: -732.276 where: short stacking energy: -324.177 Base-Backbone interact. energy: -2.896 local terms energy: -408.342757 where: bonds (distance) C4'-P energy: -85.617 bonds (distance) P-C4' energy: -78.722 flat angles C4'-P-C4' energy: -86.914 flat angles P-C4'-P energy: -53.691 tors. eta vs tors. theta energy: -103.400 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: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1043.194772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.194772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.825362 (E_RNA) where: Base-Base interactions energy: -670.740 where: short stacking energy: -307.905 Base-Backbone interact. energy: -0.605 local terms energy: -373.479979 where: bonds (distance) C4'-P energy: -86.447 bonds (distance) P-C4' energy: -73.130 flat angles C4'-P-C4' energy: -83.907 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -82.148 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -991.560662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.560662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.720628 (E_RNA) where: Base-Base interactions energy: -648.674 where: short stacking energy: -297.542 Base-Backbone interact. energy: -0.006 local terms energy: -345.041129 where: bonds (distance) C4'-P energy: -61.193 bonds (distance) P-C4' energy: -69.738 flat angles C4'-P-C4' energy: -74.811 flat angles P-C4'-P energy: -58.356 tors. eta vs tors. theta energy: -80.942 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -962.646459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.646459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.042840 (E_RNA) where: Base-Base interactions energy: -619.003 where: short stacking energy: -238.927 Base-Backbone interact. energy: -1.028 local terms energy: -345.011278 where: bonds (distance) C4'-P energy: -63.897 bonds (distance) P-C4' energy: -73.941 flat angles C4'-P-C4' energy: -90.806 flat angles P-C4'-P energy: -63.089 tors. eta vs tors. theta energy: -53.278 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -939.962277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.962277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.983858 (E_RNA) where: Base-Base interactions energy: -628.452 where: short stacking energy: -278.186 Base-Backbone interact. energy: 3.393 local terms energy: -317.924990 where: bonds (distance) C4'-P energy: -65.152 bonds (distance) P-C4' energy: -67.779 flat angles C4'-P-C4' energy: -75.095 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -68.010 Dist. restrs. and SS energy: 3.022 (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: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -896.670135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.670135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.905453 (E_RNA) where: Base-Base interactions energy: -599.636 where: short stacking energy: -236.536 Base-Backbone interact. energy: -0.871 local terms energy: -301.398082 where: bonds (distance) C4'-P energy: -67.760 bonds (distance) P-C4' energy: -74.543 flat angles C4'-P-C4' energy: -63.892 flat angles P-C4'-P energy: -46.675 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1546.681276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.681276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.013403 (E_RNA) where: Base-Base interactions energy: -1055.432 where: short stacking energy: -448.932 Base-Backbone interact. energy: -2.243 local terms energy: -496.337710 where: bonds (distance) C4'-P energy: -85.699 bonds (distance) P-C4' energy: -90.582 flat angles C4'-P-C4' energy: -104.801 flat angles P-C4'-P energy: -74.519 tors. eta vs tors. theta energy: -140.737 Dist. restrs. and SS energy: 7.332 (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: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1487.917081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.917081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.044305 (E_RNA) where: Base-Base interactions energy: -1039.207 where: short stacking energy: -420.672 Base-Backbone interact. energy: -0.547 local terms energy: -453.290680 where: bonds (distance) C4'-P energy: -86.390 bonds (distance) P-C4' energy: -73.337 flat angles C4'-P-C4' energy: -93.081 flat angles P-C4'-P energy: -65.089 tors. eta vs tors. theta energy: -135.393 Dist. restrs. and SS energy: 5.127 (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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1336.451984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.451984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.019760 (E_RNA) where: Base-Base interactions energy: -906.765 where: short stacking energy: -388.778 Base-Backbone interact. energy: -1.355 local terms energy: -430.899206 where: bonds (distance) C4'-P energy: -85.735 bonds (distance) P-C4' energy: -81.059 flat angles C4'-P-C4' energy: -90.771 flat angles P-C4'-P energy: -58.434 tors. eta vs tors. theta energy: -114.899 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: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1257.779724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.779724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.998872 (E_RNA) where: Base-Base interactions energy: -844.269 where: short stacking energy: -379.302 Base-Backbone interact. energy: -1.738 local terms energy: -412.991314 where: bonds (distance) C4'-P energy: -85.820 bonds (distance) P-C4' energy: -83.734 flat angles C4'-P-C4' energy: -89.727 flat angles P-C4'-P energy: -54.462 tors. eta vs tors. theta energy: -99.247 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: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1152.922278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.922278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.291515 (E_RNA) where: Base-Base interactions energy: -754.739 where: short stacking energy: -352.119 Base-Backbone interact. energy: -0.752 local terms energy: -397.801005 where: bonds (distance) C4'-P energy: -77.802 bonds (distance) P-C4' energy: -67.223 flat angles C4'-P-C4' energy: -90.656 flat angles P-C4'-P energy: -57.103 tors. eta vs tors. theta energy: -105.017 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: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1030.297688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.297688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.250011 (E_RNA) where: Base-Base interactions energy: -677.562 where: short stacking energy: -327.827 Base-Backbone interact. energy: 4.318 local terms energy: -358.005444 where: bonds (distance) C4'-P energy: -67.721 bonds (distance) P-C4' energy: -78.025 flat angles C4'-P-C4' energy: -70.233 flat angles P-C4'-P energy: -52.370 tors. eta vs tors. theta energy: -89.656 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1021.425986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.425986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.185303 (E_RNA) where: Base-Base interactions energy: -654.682 where: short stacking energy: -289.584 Base-Backbone interact. energy: -1.274 local terms energy: -366.229574 where: bonds (distance) C4'-P energy: -70.529 bonds (distance) P-C4' energy: -85.537 flat angles C4'-P-C4' energy: -82.379 flat angles P-C4'-P energy: -53.977 tors. eta vs tors. theta energy: -73.807 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -986.062844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.062844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.437714 (E_RNA) where: Base-Base interactions energy: -636.098 where: short stacking energy: -289.055 Base-Backbone interact. energy: 4.537 local terms energy: -355.876421 where: bonds (distance) C4'-P energy: -59.141 bonds (distance) P-C4' energy: -63.948 flat angles C4'-P-C4' energy: -92.386 flat angles P-C4'-P energy: -51.089 tors. eta vs tors. theta energy: -89.313 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: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -906.315843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.315843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.812238 (E_RNA) where: Base-Base interactions energy: -558.151 where: short stacking energy: -261.191 Base-Backbone interact. energy: -0.666 local terms energy: -349.995126 where: bonds (distance) C4'-P energy: -78.792 bonds (distance) P-C4' energy: -69.770 flat angles C4'-P-C4' energy: -80.613 flat angles P-C4'-P energy: -52.014 tors. eta vs tors. theta energy: -68.806 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: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -898.300884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.300884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.157706 (E_RNA) where: Base-Base interactions energy: -583.564 where: short stacking energy: -260.655 Base-Backbone interact. energy: 1.016 local terms energy: -321.609610 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -71.769 flat angles C4'-P-C4' energy: -76.847 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -67.523 Dist. restrs. and SS energy: 5.857 (S_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: 230 Temperature: 0.900000 Total energy: -1560.904330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.904330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.259546 (E_RNA) where: Base-Base interactions energy: -1090.315 where: short stacking energy: -465.062 Base-Backbone interact. energy: -3.198 local terms energy: -471.746189 where: bonds (distance) C4'-P energy: -77.131 bonds (distance) P-C4' energy: -81.429 flat angles C4'-P-C4' energy: -102.531 flat angles P-C4'-P energy: -70.068 tors. eta vs tors. theta energy: -140.588 Dist. restrs. and SS energy: 4.355 (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: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1473.167304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.167304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.029676 (E_RNA) where: Base-Base interactions energy: -1019.876 where: short stacking energy: -417.675 Base-Backbone interact. energy: -2.777 local terms energy: -455.376621 where: bonds (distance) C4'-P energy: -88.755 bonds (distance) P-C4' energy: -88.718 flat angles C4'-P-C4' energy: -94.947 flat angles P-C4'-P energy: -55.147 tors. eta vs tors. theta energy: -127.809 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1372.829309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.829309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.386873 (E_RNA) where: Base-Base interactions energy: -927.664 where: short stacking energy: -379.209 Base-Backbone interact. energy: -5.071 local terms energy: -442.651492 where: bonds (distance) C4'-P energy: -83.158 bonds (distance) P-C4' energy: -91.359 flat angles C4'-P-C4' energy: -88.772 flat angles P-C4'-P energy: -62.681 tors. eta vs tors. theta energy: -116.683 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: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1245.183972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.183972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.320216 (E_RNA) where: Base-Base interactions energy: -838.050 where: short stacking energy: -366.483 Base-Backbone interact. energy: -2.335 local terms energy: -407.935697 where: bonds (distance) C4'-P energy: -73.391 bonds (distance) P-C4' energy: -80.032 flat angles C4'-P-C4' energy: -87.827 flat angles P-C4'-P energy: -58.929 tors. eta vs tors. theta energy: -107.757 Dist. restrs. and SS energy: 3.136 (S_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: 230 Temperature: 1.100000 Total energy: -1139.011780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.011780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.982099 (E_RNA) where: Base-Base interactions energy: -760.506 where: short stacking energy: -334.249 Base-Backbone interact. energy: -1.315 local terms energy: -379.160397 where: bonds (distance) C4'-P energy: -73.561 bonds (distance) P-C4' energy: -75.083 flat angles C4'-P-C4' energy: -88.291 flat angles P-C4'-P energy: -51.156 tors. eta vs tors. theta energy: -91.070 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: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1036.736049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.736049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.611709 (E_RNA) where: Base-Base interactions energy: -666.063 where: short stacking energy: -298.614 Base-Backbone interact. energy: -1.021 local terms energy: -371.527762 where: bonds (distance) C4'-P energy: -81.762 bonds (distance) P-C4' energy: -66.945 flat angles C4'-P-C4' energy: -73.718 flat angles P-C4'-P energy: -59.460 tors. eta vs tors. theta energy: -89.642 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1035.368187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.368187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.321053 (E_RNA) where: Base-Base interactions energy: -671.725 where: short stacking energy: -296.888 Base-Backbone interact. energy: -1.505 local terms energy: -365.091467 where: bonds (distance) C4'-P energy: -79.674 bonds (distance) P-C4' energy: -69.728 flat angles C4'-P-C4' energy: -92.679 flat angles P-C4'-P energy: -46.976 tors. eta vs tors. theta energy: -76.034 Dist. restrs. and SS energy: 2.953 (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: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -978.872071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.872071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.034418 (E_RNA) where: Base-Base interactions energy: -651.199 where: short stacking energy: -278.238 Base-Backbone interact. energy: 0.735 local terms energy: -331.570523 where: bonds (distance) C4'-P energy: -57.813 bonds (distance) P-C4' energy: -72.412 flat angles C4'-P-C4' energy: -73.641 flat angles P-C4'-P energy: -52.584 tors. eta vs tors. theta energy: -75.121 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: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -929.554447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.554447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.428262 (E_RNA) where: Base-Base interactions energy: -616.502 where: short stacking energy: -273.378 Base-Backbone interact. energy: 2.299 local terms energy: -317.225208 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -69.059 flat angles C4'-P-C4' energy: -84.332 flat angles P-C4'-P energy: -49.074 tors. eta vs tors. theta energy: -63.263 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: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -912.592684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.592684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.714873 (E_RNA) where: Base-Base interactions energy: -604.089 where: short stacking energy: -264.364 Base-Backbone interact. energy: 0.286 local terms energy: -309.911269 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -72.446 flat angles C4'-P-C4' energy: -68.792 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -75.675 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: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1557.064139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.064139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.635601 (E_RNA) where: Base-Base interactions energy: -1101.681 where: short stacking energy: -447.221 Base-Backbone interact. energy: -1.624 local terms energy: -457.329798 where: bonds (distance) C4'-P energy: -83.309 bonds (distance) P-C4' energy: -81.527 flat angles C4'-P-C4' energy: -96.762 flat angles P-C4'-P energy: -57.673 tors. eta vs tors. theta energy: -138.059 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1500.031050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.031050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.076927 (E_RNA) where: Base-Base interactions energy: -1040.256 where: short stacking energy: -422.374 Base-Backbone interact. energy: -1.379 local terms energy: -463.441769 where: bonds (distance) C4'-P energy: -77.429 bonds (distance) P-C4' energy: -91.365 flat angles C4'-P-C4' energy: -90.205 flat angles P-C4'-P energy: -60.472 tors. eta vs tors. theta energy: -143.971 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1373.936645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.936645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.287743 (E_RNA) where: Base-Base interactions energy: -919.073 where: short stacking energy: -398.449 Base-Backbone interact. energy: 0.621 local terms energy: -458.835019 where: bonds (distance) C4'-P energy: -77.523 bonds (distance) P-C4' energy: -84.107 flat angles C4'-P-C4' energy: -102.857 flat angles P-C4'-P energy: -62.813 tors. eta vs tors. theta energy: -131.536 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1280.560954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.560954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.720158 (E_RNA) where: Base-Base interactions energy: -864.667 where: short stacking energy: -376.887 Base-Backbone interact. energy: 0.390 local terms energy: -417.443214 where: bonds (distance) C4'-P energy: -86.849 bonds (distance) P-C4' energy: -72.508 flat angles C4'-P-C4' energy: -85.745 flat angles P-C4'-P energy: -65.695 tors. eta vs tors. theta energy: -106.646 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1173.463990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.463990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.307008 (E_RNA) where: Base-Base interactions energy: -779.957 where: short stacking energy: -347.816 Base-Backbone interact. energy: 0.641 local terms energy: -395.991005 where: bonds (distance) C4'-P energy: -82.069 bonds (distance) P-C4' energy: -76.651 flat angles C4'-P-C4' energy: -81.318 flat angles P-C4'-P energy: -54.228 tors. eta vs tors. theta energy: -101.726 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: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1025.467944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.467944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.948470 (E_RNA) where: Base-Base interactions energy: -668.239 where: short stacking energy: -282.763 Base-Backbone interact. energy: -0.967 local terms energy: -357.741697 where: bonds (distance) C4'-P energy: -84.892 bonds (distance) P-C4' energy: -71.047 flat angles C4'-P-C4' energy: -75.721 flat angles P-C4'-P energy: -62.838 tors. eta vs tors. theta energy: -63.244 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1012.254512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.254512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.176992 (E_RNA) where: Base-Base interactions energy: -652.854 where: short stacking energy: -284.326 Base-Backbone interact. energy: 1.250 local terms energy: -362.572279 where: bonds (distance) C4'-P energy: -78.613 bonds (distance) P-C4' energy: -68.999 flat angles C4'-P-C4' energy: -75.271 flat angles P-C4'-P energy: -57.896 tors. eta vs tors. theta energy: -81.793 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -982.492423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.492423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.198428 (E_RNA) where: Base-Base interactions energy: -655.948 where: short stacking energy: -279.700 Base-Backbone interact. energy: 1.359 local terms energy: -332.609844 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -61.541 flat angles C4'-P-C4' energy: -77.965 flat angles P-C4'-P energy: -51.613 tors. eta vs tors. theta energy: -86.955 Dist. restrs. and SS energy: 4.706 (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: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -923.783256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.783256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.981787 (E_RNA) where: Base-Base interactions energy: -603.577 where: short stacking energy: -270.851 Base-Backbone interact. energy: -0.788 local terms energy: -324.616372 where: bonds (distance) C4'-P energy: -68.924 bonds (distance) P-C4' energy: -75.728 flat angles C4'-P-C4' energy: -75.254 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -67.361 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: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -919.334313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.334313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.147931 (E_RNA) where: Base-Base interactions energy: -583.933 where: short stacking energy: -271.648 Base-Backbone interact. energy: -0.179 local terms energy: -337.036181 where: bonds (distance) C4'-P energy: -61.477 bonds (distance) P-C4' energy: -82.077 flat angles C4'-P-C4' energy: -71.962 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -79.423 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: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1564.069314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.069314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.819624 (E_RNA) where: Base-Base interactions energy: -1086.856 where: short stacking energy: -445.431 Base-Backbone interact. energy: -0.347 local terms energy: -482.617068 where: bonds (distance) C4'-P energy: -83.239 bonds (distance) P-C4' energy: -83.239 flat angles C4'-P-C4' energy: -103.105 flat angles P-C4'-P energy: -65.920 tors. eta vs tors. theta energy: -147.114 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: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1504.439372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.439372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.489805 (E_RNA) where: Base-Base interactions energy: -1039.142 where: short stacking energy: -427.862 Base-Backbone interact. energy: -1.454 local terms energy: -468.893649 where: bonds (distance) C4'-P energy: -84.062 bonds (distance) P-C4' energy: -82.125 flat angles C4'-P-C4' energy: -96.895 flat angles P-C4'-P energy: -63.372 tors. eta vs tors. theta energy: -142.439 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1341.915929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.915929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.405881 (E_RNA) where: Base-Base interactions energy: -904.922 where: short stacking energy: -373.948 Base-Backbone interact. energy: -5.779 local terms energy: -431.705222 where: bonds (distance) C4'-P energy: -77.069 bonds (distance) P-C4' energy: -79.443 flat angles C4'-P-C4' energy: -98.761 flat angles P-C4'-P energy: -66.883 tors. eta vs tors. theta energy: -109.550 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: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1313.454915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.454915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.542775 (E_RNA) where: Base-Base interactions energy: -877.770 where: short stacking energy: -407.484 Base-Backbone interact. energy: -3.209 local terms energy: -433.563858 where: bonds (distance) C4'-P energy: -76.096 bonds (distance) P-C4' energy: -93.331 flat angles C4'-P-C4' energy: -86.897 flat angles P-C4'-P energy: -60.298 tors. eta vs tors. theta energy: -116.942 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: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1102.119955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.119955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.364252 (E_RNA) where: Base-Base interactions energy: -718.533 where: short stacking energy: -323.460 Base-Backbone interact. energy: -1.462 local terms energy: -387.369333 where: bonds (distance) C4'-P energy: -70.394 bonds (distance) P-C4' energy: -92.144 flat angles C4'-P-C4' energy: -77.167 flat angles P-C4'-P energy: -53.044 tors. eta vs tors. theta energy: -94.621 Dist. restrs. and SS energy: 5.244 (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: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1032.874981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.874981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.543111 (E_RNA) where: Base-Base interactions energy: -687.346 where: short stacking energy: -278.480 Base-Backbone interact. energy: -1.971 local terms energy: -345.225981 where: bonds (distance) C4'-P energy: -67.700 bonds (distance) P-C4' energy: -67.805 flat angles C4'-P-C4' energy: -80.410 flat angles P-C4'-P energy: -49.676 tors. eta vs tors. theta energy: -79.635 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1015.167463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.167463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.477924 (E_RNA) where: Base-Base interactions energy: -670.942 where: short stacking energy: -298.638 Base-Backbone interact. energy: -3.544 local terms energy: -341.992794 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -67.495 flat angles C4'-P-C4' energy: -93.641 flat angles P-C4'-P energy: -53.554 tors. eta vs tors. theta energy: -71.920 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: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1032.323209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.323209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.307798 (E_RNA) where: Base-Base interactions energy: -671.948 where: short stacking energy: -307.478 Base-Backbone interact. energy: 2.531 local terms energy: -365.890986 where: bonds (distance) C4'-P energy: -69.723 bonds (distance) P-C4' energy: -69.926 flat angles C4'-P-C4' energy: -84.367 flat angles P-C4'-P energy: -67.381 tors. eta vs tors. theta energy: -74.495 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -919.743386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.743386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.966066 (E_RNA) where: Base-Base interactions energy: -595.101 where: short stacking energy: -263.608 Base-Backbone interact. energy: -0.962 local terms energy: -328.903053 where: bonds (distance) C4'-P energy: -75.317 bonds (distance) P-C4' energy: -67.721 flat angles C4'-P-C4' energy: -76.439 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -71.436 Dist. restrs. and SS energy: 5.223 (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: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -867.250777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.250777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.132286 (E_RNA) where: Base-Base interactions energy: -556.896 where: short stacking energy: -240.519 Base-Backbone interact. energy: -0.556 local terms energy: -311.680512 where: bonds (distance) C4'-P energy: -62.768 bonds (distance) P-C4' energy: -75.723 flat angles C4'-P-C4' energy: -65.175 flat angles P-C4'-P energy: -53.657 tors. eta vs tors. theta energy: -54.358 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: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1555.969777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.969777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.954862 (E_RNA) where: Base-Base interactions energy: -1074.274 where: short stacking energy: -446.629 Base-Backbone interact. energy: -1.872 local terms energy: -485.809187 where: bonds (distance) C4'-P energy: -83.599 bonds (distance) P-C4' energy: -93.571 flat angles C4'-P-C4' energy: -94.617 flat angles P-C4'-P energy: -66.561 tors. eta vs tors. theta energy: -147.461 Dist. restrs. and SS energy: 5.985 (S_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: 233 Temperature: 0.950000 Total energy: -1495.004639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.004639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.262963 (E_RNA) where: Base-Base interactions energy: -1031.924 where: short stacking energy: -417.402 Base-Backbone interact. energy: -0.142 local terms energy: -468.197224 where: bonds (distance) C4'-P energy: -88.498 bonds (distance) P-C4' energy: -90.502 flat angles C4'-P-C4' energy: -93.276 flat angles P-C4'-P energy: -60.765 tors. eta vs tors. theta energy: -135.156 Dist. restrs. and SS energy: 5.258 (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: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1352.992507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.992507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.518596 (E_RNA) where: Base-Base interactions energy: -929.887 where: short stacking energy: -389.329 Base-Backbone interact. energy: -1.909 local terms energy: -421.722572 where: bonds (distance) C4'-P energy: -82.722 bonds (distance) P-C4' energy: -69.760 flat angles C4'-P-C4' energy: -93.619 flat angles P-C4'-P energy: -58.200 tors. eta vs tors. theta energy: -117.421 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: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1293.490707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.490707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.484315 (E_RNA) where: Base-Base interactions energy: -869.662 where: short stacking energy: -364.778 Base-Backbone interact. energy: -1.753 local terms energy: -423.069193 where: bonds (distance) C4'-P energy: -79.010 bonds (distance) P-C4' energy: -98.557 flat angles C4'-P-C4' energy: -87.084 flat angles P-C4'-P energy: -57.703 tors. eta vs tors. theta energy: -100.716 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: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1164.533300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.533300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.510950 (E_RNA) where: Base-Base interactions energy: -771.055 where: short stacking energy: -316.619 Base-Backbone interact. energy: 1.550 local terms energy: -399.005957 where: bonds (distance) C4'-P energy: -79.111 bonds (distance) P-C4' energy: -77.648 flat angles C4'-P-C4' energy: -86.548 flat angles P-C4'-P energy: -58.539 tors. eta vs tors. theta energy: -97.160 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1092.954731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.954731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.148656 (E_RNA) where: Base-Base interactions energy: -736.534 where: short stacking energy: -326.707 Base-Backbone interact. energy: -2.179 local terms energy: -355.435902 where: bonds (distance) C4'-P energy: -56.822 bonds (distance) P-C4' energy: -76.158 flat angles C4'-P-C4' energy: -80.536 flat angles P-C4'-P energy: -55.524 tors. eta vs tors. theta energy: -86.396 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1044.890652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.890652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.231513 (E_RNA) where: Base-Base interactions energy: -711.228 where: short stacking energy: -314.368 Base-Backbone interact. energy: -4.418 local terms energy: -330.585439 where: bonds (distance) C4'-P energy: -56.934 bonds (distance) P-C4' energy: -65.918 flat angles C4'-P-C4' energy: -80.901 flat angles P-C4'-P energy: -43.136 tors. eta vs tors. theta energy: -83.696 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: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1003.346392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.346392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.175239 (E_RNA) where: Base-Base interactions energy: -655.918 where: short stacking energy: -288.431 Base-Backbone interact. energy: 0.310 local terms energy: -350.566974 where: bonds (distance) C4'-P energy: -69.872 bonds (distance) P-C4' energy: -68.905 flat angles C4'-P-C4' energy: -92.016 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -77.691 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -922.455708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.455708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.551650 (E_RNA) where: Base-Base interactions energy: -596.427 where: short stacking energy: -275.928 Base-Backbone interact. energy: -0.280 local terms energy: -330.845052 where: bonds (distance) C4'-P energy: -66.692 bonds (distance) P-C4' energy: -71.143 flat angles C4'-P-C4' energy: -83.336 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -69.021 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -880.819245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.819245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.348173 (E_RNA) where: Base-Base interactions energy: -582.358 where: short stacking energy: -245.375 Base-Backbone interact. energy: -0.450 local terms energy: -299.540123 where: bonds (distance) C4'-P energy: -64.459 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -75.173 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -67.514 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1546.939429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.939429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.644214 (E_RNA) where: Base-Base interactions energy: -1047.251 where: short stacking energy: -444.852 Base-Backbone interact. energy: -3.885 local terms energy: -500.507664 where: bonds (distance) C4'-P energy: -91.917 bonds (distance) P-C4' energy: -93.653 flat angles C4'-P-C4' energy: -106.200 flat angles P-C4'-P energy: -62.749 tors. eta vs tors. theta energy: -145.988 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: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1505.770112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.770112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.352451 (E_RNA) where: Base-Base interactions energy: -1040.928 where: short stacking energy: -427.902 Base-Backbone interact. energy: -1.398 local terms energy: -468.026415 where: bonds (distance) C4'-P energy: -82.704 bonds (distance) P-C4' energy: -84.313 flat angles C4'-P-C4' energy: -99.516 flat angles P-C4'-P energy: -59.580 tors. eta vs tors. theta energy: -141.914 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: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1389.658965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.658965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.161330 (E_RNA) where: Base-Base interactions energy: -937.734 where: short stacking energy: -406.969 Base-Backbone interact. energy: -1.527 local terms energy: -451.899704 where: bonds (distance) C4'-P energy: -84.184 bonds (distance) P-C4' energy: -79.810 flat angles C4'-P-C4' energy: -99.777 flat angles P-C4'-P energy: -60.062 tors. eta vs tors. theta energy: -128.067 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1311.091441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.091441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.010311 (E_RNA) where: Base-Base interactions energy: -872.509 where: short stacking energy: -385.159 Base-Backbone interact. energy: -0.917 local terms energy: -438.584358 where: bonds (distance) C4'-P energy: -87.452 bonds (distance) P-C4' energy: -79.660 flat angles C4'-P-C4' energy: -92.587 flat angles P-C4'-P energy: -65.779 tors. eta vs tors. theta energy: -113.106 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: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1180.286443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.286443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.272464 (E_RNA) where: Base-Base interactions energy: -804.426 where: short stacking energy: -341.775 Base-Backbone interact. energy: -1.741 local terms energy: -378.105349 where: bonds (distance) C4'-P energy: -71.189 bonds (distance) P-C4' energy: -75.539 flat angles C4'-P-C4' energy: -89.373 flat angles P-C4'-P energy: -49.381 tors. eta vs tors. theta energy: -92.622 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1095.069246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.069246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.396983 (E_RNA) where: Base-Base interactions energy: -689.199 where: short stacking energy: -303.167 Base-Backbone interact. energy: -3.074 local terms energy: -404.123028 where: bonds (distance) C4'-P energy: -80.317 bonds (distance) P-C4' energy: -87.185 flat angles C4'-P-C4' energy: -93.491 flat angles P-C4'-P energy: -60.167 tors. eta vs tors. theta energy: -82.963 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: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1044.323542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.323542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.560816 (E_RNA) where: Base-Base interactions energy: -675.694 where: short stacking energy: -296.581 Base-Backbone interact. energy: -1.089 local terms energy: -368.777639 where: bonds (distance) C4'-P energy: -69.734 bonds (distance) P-C4' energy: -84.749 flat angles C4'-P-C4' energy: -69.314 flat angles P-C4'-P energy: -55.182 tors. eta vs tors. theta energy: -89.799 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -990.545529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.545529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.595992 (E_RNA) where: Base-Base interactions energy: -649.196 where: short stacking energy: -317.811 Base-Backbone interact. energy: -2.087 local terms energy: -340.312571 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -86.973 flat angles C4'-P-C4' energy: -91.546 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -79.611 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: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -915.463965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.463965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.020743 (E_RNA) where: Base-Base interactions energy: -590.522 where: short stacking energy: -258.285 Base-Backbone interact. energy: 0.717 local terms energy: -327.215535 where: bonds (distance) C4'-P energy: -65.233 bonds (distance) P-C4' energy: -72.508 flat angles C4'-P-C4' energy: -74.812 flat angles P-C4'-P energy: -50.640 tors. eta vs tors. theta energy: -64.023 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -885.546386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.546386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.352321 (E_RNA) where: Base-Base interactions energy: -577.088 where: short stacking energy: -250.151 Base-Backbone interact. energy: 1.547 local terms energy: -318.811434 where: bonds (distance) C4'-P energy: -72.364 bonds (distance) P-C4' energy: -69.592 flat angles C4'-P-C4' energy: -77.606 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -58.784 Dist. restrs. and SS energy: 8.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1550.283739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.283739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.893372 (E_RNA) where: Base-Base interactions energy: -1066.161 where: short stacking energy: -458.319 Base-Backbone interact. energy: -0.158 local terms energy: -489.573780 where: bonds (distance) C4'-P energy: -81.638 bonds (distance) P-C4' energy: -90.663 flat angles C4'-P-C4' energy: -103.181 flat angles P-C4'-P energy: -61.123 tors. eta vs tors. theta energy: -152.968 Dist. restrs. and SS energy: 5.610 (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: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1499.038845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.038845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.143693 (E_RNA) where: Base-Base interactions energy: -1062.243 where: short stacking energy: -433.280 Base-Backbone interact. energy: -2.179 local terms energy: -439.721773 where: bonds (distance) C4'-P energy: -64.201 bonds (distance) P-C4' energy: -77.397 flat angles C4'-P-C4' energy: -99.716 flat angles P-C4'-P energy: -59.877 tors. eta vs tors. theta energy: -138.530 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: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1371.638360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.638360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.732448 (E_RNA) where: Base-Base interactions energy: -935.785 where: short stacking energy: -395.447 Base-Backbone interact. energy: -0.383 local terms energy: -436.564541 where: bonds (distance) C4'-P energy: -83.887 bonds (distance) P-C4' energy: -84.180 flat angles C4'-P-C4' energy: -88.459 flat angles P-C4'-P energy: -57.562 tors. eta vs tors. theta energy: -122.477 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1221.371870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.371870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.918304 (E_RNA) where: Base-Base interactions energy: -820.333 where: short stacking energy: -349.308 Base-Backbone interact. energy: 0.566 local terms energy: -406.151935 where: bonds (distance) C4'-P energy: -78.857 bonds (distance) P-C4' energy: -79.659 flat angles C4'-P-C4' energy: -92.490 flat angles P-C4'-P energy: -53.991 tors. eta vs tors. theta energy: -101.155 Dist. restrs. and SS energy: 4.546 (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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1256.272595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.272595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.010581 (E_RNA) where: Base-Base interactions energy: -848.889 where: short stacking energy: -387.068 Base-Backbone interact. energy: -1.798 local terms energy: -406.323265 where: bonds (distance) C4'-P energy: -77.329 bonds (distance) P-C4' energy: -84.872 flat angles C4'-P-C4' energy: -75.774 flat angles P-C4'-P energy: -49.528 tors. eta vs tors. theta energy: -118.821 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: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1080.682787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.682787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.509685 (E_RNA) where: Base-Base interactions energy: -705.208 where: short stacking energy: -291.513 Base-Backbone interact. energy: -1.937 local terms energy: -374.364176 where: bonds (distance) C4'-P energy: -64.978 bonds (distance) P-C4' energy: -84.933 flat angles C4'-P-C4' energy: -80.612 flat angles P-C4'-P energy: -60.808 tors. eta vs tors. theta energy: -83.032 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: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1069.600409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.600409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.258558 (E_RNA) where: Base-Base interactions energy: -690.307 where: short stacking energy: -308.638 Base-Backbone interact. energy: -0.863 local terms energy: -381.088051 where: bonds (distance) C4'-P energy: -76.606 bonds (distance) P-C4' energy: -76.414 flat angles C4'-P-C4' energy: -82.677 flat angles P-C4'-P energy: -54.569 tors. eta vs tors. theta energy: -90.823 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -948.200607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.200607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.988908 (E_RNA) where: Base-Base interactions energy: -609.063 where: short stacking energy: -270.651 Base-Backbone interact. energy: 2.247 local terms energy: -342.172444 where: bonds (distance) C4'-P energy: -78.395 bonds (distance) P-C4' energy: -67.646 flat angles C4'-P-C4' energy: -70.039 flat angles P-C4'-P energy: -59.345 tors. eta vs tors. theta energy: -66.747 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: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -944.441564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.441564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.190404 (E_RNA) where: Base-Base interactions energy: -610.052 where: short stacking energy: -257.140 Base-Backbone interact. energy: 0.522 local terms energy: -338.660563 where: bonds (distance) C4'-P energy: -66.902 bonds (distance) P-C4' energy: -63.617 flat angles C4'-P-C4' energy: -85.045 flat angles P-C4'-P energy: -48.175 tors. eta vs tors. theta energy: -74.921 Dist. restrs. and SS energy: 3.749 (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: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -904.714229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.714229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.282712 (E_RNA) where: Base-Base interactions energy: -608.483 where: short stacking energy: -261.419 Base-Backbone interact. energy: 0.001 local terms energy: -298.800417 where: bonds (distance) C4'-P energy: -71.037 bonds (distance) P-C4' energy: -61.049 flat angles C4'-P-C4' energy: -70.916 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -62.987 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: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1565.702788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.702788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.672028 (E_RNA) where: Base-Base interactions energy: -1091.736 where: short stacking energy: -459.710 Base-Backbone interact. energy: -1.229 local terms energy: -476.707025 where: bonds (distance) C4'-P energy: -79.980 bonds (distance) P-C4' energy: -76.612 flat angles C4'-P-C4' energy: -102.378 flat angles P-C4'-P energy: -72.259 tors. eta vs tors. theta energy: -145.478 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1517.371886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.371886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.528397 (E_RNA) where: Base-Base interactions energy: -1039.508 where: short stacking energy: -457.304 Base-Backbone interact. energy: -0.887 local terms energy: -481.133736 where: bonds (distance) C4'-P energy: -88.888 bonds (distance) P-C4' energy: -90.555 flat angles C4'-P-C4' energy: -94.755 flat angles P-C4'-P energy: -66.020 tors. eta vs tors. theta energy: -140.915 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: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1378.228681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.228681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.965031 (E_RNA) where: Base-Base interactions energy: -947.114 where: short stacking energy: -406.582 Base-Backbone interact. energy: -3.216 local terms energy: -429.635594 where: bonds (distance) C4'-P energy: -82.625 bonds (distance) P-C4' energy: -70.322 flat angles C4'-P-C4' energy: -95.770 flat angles P-C4'-P energy: -62.603 tors. eta vs tors. theta energy: -118.316 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: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1247.028521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.028521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.763712 (E_RNA) where: Base-Base interactions energy: -812.579 where: short stacking energy: -376.777 Base-Backbone interact. energy: -1.730 local terms energy: -435.455256 where: bonds (distance) C4'-P energy: -72.459 bonds (distance) P-C4' energy: -94.854 flat angles C4'-P-C4' energy: -92.348 flat angles P-C4'-P energy: -59.567 tors. eta vs tors. theta energy: -116.227 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1261.676050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.676050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.809151 (E_RNA) where: Base-Base interactions energy: -839.804 where: short stacking energy: -374.545 Base-Backbone interact. energy: 0.497 local terms energy: -423.502133 where: bonds (distance) C4'-P energy: -82.044 bonds (distance) P-C4' energy: -82.289 flat angles C4'-P-C4' energy: -89.206 flat angles P-C4'-P energy: -58.372 tors. eta vs tors. theta energy: -111.592 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: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1103.927559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.927559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.551181 (E_RNA) where: Base-Base interactions energy: -735.548 where: short stacking energy: -324.705 Base-Backbone interact. energy: -1.707 local terms energy: -367.296360 where: bonds (distance) C4'-P energy: -77.576 bonds (distance) P-C4' energy: -72.668 flat angles C4'-P-C4' energy: -85.770 flat angles P-C4'-P energy: -50.191 tors. eta vs tors. theta energy: -81.092 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: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1004.476133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.476133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.886214 (E_RNA) where: Base-Base interactions energy: -667.857 where: short stacking energy: -286.647 Base-Backbone interact. energy: -0.297 local terms energy: -337.732074 where: bonds (distance) C4'-P energy: -59.249 bonds (distance) P-C4' energy: -75.125 flat angles C4'-P-C4' energy: -73.618 flat angles P-C4'-P energy: -44.586 tors. eta vs tors. theta energy: -85.153 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -930.143808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.143808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.685451 (E_RNA) where: Base-Base interactions energy: -596.220 where: short stacking energy: -269.251 Base-Backbone interact. energy: -0.722 local terms energy: -334.743778 where: bonds (distance) C4'-P energy: -78.844 bonds (distance) P-C4' energy: -67.319 flat angles C4'-P-C4' energy: -75.113 flat angles P-C4'-P energy: -44.163 tors. eta vs tors. theta energy: -69.304 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: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -954.493310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.493310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.668566 (E_RNA) where: Base-Base interactions energy: -637.598 where: short stacking energy: -280.398 Base-Backbone interact. energy: 0.246 local terms energy: -319.315853 where: bonds (distance) C4'-P energy: -75.064 bonds (distance) P-C4' energy: -61.467 flat angles C4'-P-C4' energy: -63.432 flat angles P-C4'-P energy: -55.167 tors. eta vs tors. theta energy: -64.186 Dist. restrs. and SS energy: 2.175 (S_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: 236 Temperature: 1.350000 Total energy: -929.317374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.317374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.392621 (E_RNA) where: Base-Base interactions energy: -607.677 where: short stacking energy: -264.345 Base-Backbone interact. energy: -0.889 local terms energy: -321.826367 where: bonds (distance) C4'-P energy: -59.783 bonds (distance) P-C4' energy: -85.285 flat angles C4'-P-C4' energy: -70.629 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -65.395 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1562.869132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.869132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.728171 (E_RNA) where: Base-Base interactions energy: -1067.564 where: short stacking energy: -472.499 Base-Backbone interact. energy: -2.522 local terms energy: -497.641528 where: bonds (distance) C4'-P energy: -89.988 bonds (distance) P-C4' energy: -81.830 flat angles C4'-P-C4' energy: -105.965 flat angles P-C4'-P energy: -74.535 tors. eta vs tors. theta energy: -145.323 Dist. restrs. and SS energy: 4.859 (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: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1483.234520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.234520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.480564 (E_RNA) where: Base-Base interactions energy: -1032.096 where: short stacking energy: -428.650 Base-Backbone interact. energy: -2.178 local terms energy: -455.206321 where: bonds (distance) C4'-P energy: -79.634 bonds (distance) P-C4' energy: -81.683 flat angles C4'-P-C4' energy: -97.116 flat angles P-C4'-P energy: -60.234 tors. eta vs tors. theta energy: -136.540 Dist. restrs. and SS energy: 6.246 (S_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: 237 Temperature: 1.000000 Total energy: -1412.775850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.775850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.251021 (E_RNA) where: Base-Base interactions energy: -972.200 where: short stacking energy: -415.534 Base-Backbone interact. energy: -1.580 local terms energy: -439.471275 where: bonds (distance) C4'-P energy: -80.826 bonds (distance) P-C4' energy: -75.779 flat angles C4'-P-C4' energy: -98.743 flat angles P-C4'-P energy: -58.954 tors. eta vs tors. theta energy: -125.170 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: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1277.655566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.655566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.829105 (E_RNA) where: Base-Base interactions energy: -848.000 where: short stacking energy: -394.051 Base-Backbone interact. energy: -2.233 local terms energy: -428.596495 where: bonds (distance) C4'-P energy: -75.923 bonds (distance) P-C4' energy: -77.868 flat angles C4'-P-C4' energy: -100.414 flat angles P-C4'-P energy: -56.738 tors. eta vs tors. theta energy: -117.654 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: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1175.720294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.720294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.526933 (E_RNA) where: Base-Base interactions energy: -767.946 where: short stacking energy: -347.147 Base-Backbone interact. energy: -0.249 local terms energy: -413.332128 where: bonds (distance) C4'-P energy: -83.851 bonds (distance) P-C4' energy: -80.560 flat angles C4'-P-C4' energy: -82.142 flat angles P-C4'-P energy: -52.401 tors. eta vs tors. theta energy: -114.379 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: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1057.439534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.439534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.296686 (E_RNA) where: Base-Base interactions energy: -691.329 where: short stacking energy: -303.107 Base-Backbone interact. energy: -3.331 local terms energy: -363.637372 where: bonds (distance) C4'-P energy: -70.971 bonds (distance) P-C4' energy: -65.262 flat angles C4'-P-C4' energy: -84.715 flat angles P-C4'-P energy: -61.018 tors. eta vs tors. theta energy: -81.671 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1013.437033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.437033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.340598 (E_RNA) where: Base-Base interactions energy: -658.203 where: short stacking energy: -288.136 Base-Backbone interact. energy: -1.648 local terms energy: -355.488739 where: bonds (distance) C4'-P energy: -65.741 bonds (distance) P-C4' energy: -79.048 flat angles C4'-P-C4' energy: -79.608 flat angles P-C4'-P energy: -59.433 tors. eta vs tors. theta energy: -71.658 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -958.440434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.440434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.010110 (E_RNA) where: Base-Base interactions energy: -649.374 where: short stacking energy: -274.655 Base-Backbone interact. energy: -2.961 local terms energy: -307.675952 where: bonds (distance) C4'-P energy: -66.322 bonds (distance) P-C4' energy: -75.015 flat angles C4'-P-C4' energy: -68.319 flat angles P-C4'-P energy: -43.427 tors. eta vs tors. theta energy: -54.593 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: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -962.853247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.853247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.764630 (E_RNA) where: Base-Base interactions energy: -616.923 where: short stacking energy: -288.691 Base-Backbone interact. energy: -1.585 local terms energy: -345.256562 where: bonds (distance) C4'-P energy: -63.551 bonds (distance) P-C4' energy: -74.055 flat angles C4'-P-C4' energy: -79.249 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -81.121 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -918.548997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.548997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.016090 (E_RNA) where: Base-Base interactions energy: -606.145 where: short stacking energy: -258.581 Base-Backbone interact. energy: 1.513 local terms energy: -315.383669 where: bonds (distance) C4'-P energy: -68.644 bonds (distance) P-C4' energy: -69.156 flat angles C4'-P-C4' energy: -73.237 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -62.448 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: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1569.749055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.749055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.544784 (E_RNA) where: Base-Base interactions energy: -1081.057 where: short stacking energy: -448.558 Base-Backbone interact. energy: 1.520 local terms energy: -495.007365 where: bonds (distance) C4'-P energy: -94.316 bonds (distance) P-C4' energy: -86.871 flat angles C4'-P-C4' energy: -108.663 flat angles P-C4'-P energy: -62.978 tors. eta vs tors. theta energy: -142.180 Dist. restrs. and SS energy: 4.796 (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: 238 Temperature: 0.950000 Total energy: -1500.692373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.692373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.542080 (E_RNA) where: Base-Base interactions energy: -1056.010 where: short stacking energy: -421.807 Base-Backbone interact. energy: 1.797 local terms energy: -456.329005 where: bonds (distance) C4'-P energy: -72.525 bonds (distance) P-C4' energy: -84.670 flat angles C4'-P-C4' energy: -102.826 flat angles P-C4'-P energy: -62.019 tors. eta vs tors. theta energy: -134.290 Dist. restrs. and SS energy: 9.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1404.490466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.490466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.421505 (E_RNA) where: Base-Base interactions energy: -962.687 where: short stacking energy: -425.364 Base-Backbone interact. energy: 1.548 local terms energy: -444.282271 where: bonds (distance) C4'-P energy: -81.157 bonds (distance) P-C4' energy: -78.870 flat angles C4'-P-C4' energy: -84.179 flat angles P-C4'-P energy: -65.242 tors. eta vs tors. theta energy: -134.834 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1279.448794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.448794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.768200 (E_RNA) where: Base-Base interactions energy: -859.751 where: short stacking energy: -370.023 Base-Backbone interact. energy: -1.744 local terms energy: -419.273516 where: bonds (distance) C4'-P energy: -82.168 bonds (distance) P-C4' energy: -76.743 flat angles C4'-P-C4' energy: -96.018 flat angles P-C4'-P energy: -49.567 tors. eta vs tors. theta energy: -114.778 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: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1192.084827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.084827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.454989 (E_RNA) where: Base-Base interactions energy: -799.526 where: short stacking energy: -338.375 Base-Backbone interact. energy: 1.804 local terms energy: -396.732854 where: bonds (distance) C4'-P energy: -79.312 bonds (distance) P-C4' energy: -76.889 flat angles C4'-P-C4' energy: -81.614 flat angles P-C4'-P energy: -53.263 tors. eta vs tors. theta energy: -105.655 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1094.464172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.464172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.614635 (E_RNA) where: Base-Base interactions energy: -721.065 where: short stacking energy: -343.957 Base-Backbone interact. energy: -0.781 local terms energy: -373.769450 where: bonds (distance) C4'-P energy: -69.861 bonds (distance) P-C4' energy: -79.945 flat angles C4'-P-C4' energy: -78.129 flat angles P-C4'-P energy: -54.385 tors. eta vs tors. theta energy: -91.449 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: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -976.212555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.212555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.014905 (E_RNA) where: Base-Base interactions energy: -634.181 where: short stacking energy: -275.588 Base-Backbone interact. energy: 2.432 local terms energy: -346.266408 where: bonds (distance) C4'-P energy: -64.773 bonds (distance) P-C4' energy: -81.798 flat angles C4'-P-C4' energy: -80.438 flat angles P-C4'-P energy: -52.717 tors. eta vs tors. theta energy: -66.540 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: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1006.462527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.462527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.387594 (E_RNA) where: Base-Base interactions energy: -664.970 where: short stacking energy: -267.152 Base-Backbone interact. energy: -2.789 local terms energy: -340.628203 where: bonds (distance) C4'-P energy: -64.214 bonds (distance) P-C4' energy: -70.549 flat angles C4'-P-C4' energy: -87.716 flat angles P-C4'-P energy: -50.272 tors. eta vs tors. theta energy: -67.878 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -940.577093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.577093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.121079 (E_RNA) where: Base-Base interactions energy: -633.107 where: short stacking energy: -268.059 Base-Backbone interact. energy: -2.419 local terms energy: -306.595150 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -62.378 flat angles C4'-P-C4' energy: -70.638 flat angles P-C4'-P energy: -51.377 tors. eta vs tors. theta energy: -72.560 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: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -933.437828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.437828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.793297 (E_RNA) where: Base-Base interactions energy: -592.813 where: short stacking energy: -280.046 Base-Backbone interact. energy: -1.661 local terms energy: -341.319844 where: bonds (distance) C4'-P energy: -56.753 bonds (distance) P-C4' energy: -86.653 flat angles C4'-P-C4' energy: -79.351 flat angles P-C4'-P energy: -49.666 tors. eta vs tors. theta energy: -68.897 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1553.175743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.175743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.659358 (E_RNA) where: Base-Base interactions energy: -1083.895 where: short stacking energy: -453.882 Base-Backbone interact. energy: -1.508 local terms energy: -472.255905 where: bonds (distance) C4'-P energy: -80.279 bonds (distance) P-C4' energy: -89.571 flat angles C4'-P-C4' energy: -96.697 flat angles P-C4'-P energy: -66.215 tors. eta vs tors. theta energy: -139.494 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: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1497.721475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.721475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.217919 (E_RNA) where: Base-Base interactions energy: -1039.185 where: short stacking energy: -413.043 Base-Backbone interact. energy: -0.814 local terms energy: -469.219746 where: bonds (distance) C4'-P energy: -81.365 bonds (distance) P-C4' energy: -86.238 flat angles C4'-P-C4' energy: -96.932 flat angles P-C4'-P energy: -67.499 tors. eta vs tors. theta energy: -137.186 Dist. restrs. and SS energy: 11.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1413.519551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.519551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.238717 (E_RNA) where: Base-Base interactions energy: -956.986 where: short stacking energy: -418.484 Base-Backbone interact. energy: -0.292 local terms energy: -456.960960 where: bonds (distance) C4'-P energy: -79.089 bonds (distance) P-C4' energy: -87.902 flat angles C4'-P-C4' energy: -99.534 flat angles P-C4'-P energy: -64.987 tors. eta vs tors. theta energy: -125.449 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1285.562018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.562018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.102607 (E_RNA) where: Base-Base interactions energy: -870.157 where: short stacking energy: -394.053 Base-Backbone interact. energy: 0.088 local terms energy: -416.034532 where: bonds (distance) C4'-P energy: -72.191 bonds (distance) P-C4' energy: -86.212 flat angles C4'-P-C4' energy: -84.489 flat angles P-C4'-P energy: -58.616 tors. eta vs tors. theta energy: -114.527 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: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1190.617447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.617447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.698164 (E_RNA) where: Base-Base interactions energy: -798.440 where: short stacking energy: -357.949 Base-Backbone interact. energy: -2.824 local terms energy: -391.433849 where: bonds (distance) C4'-P energy: -77.931 bonds (distance) P-C4' energy: -70.587 flat angles C4'-P-C4' energy: -87.455 flat angles P-C4'-P energy: -55.679 tors. eta vs tors. theta energy: -99.781 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1081.108945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.108945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.063627 (E_RNA) where: Base-Base interactions energy: -713.308 where: short stacking energy: -319.150 Base-Backbone interact. energy: -0.852 local terms energy: -368.903805 where: bonds (distance) C4'-P energy: -81.252 bonds (distance) P-C4' energy: -64.436 flat angles C4'-P-C4' energy: -81.881 flat angles P-C4'-P energy: -56.172 tors. eta vs tors. theta energy: -85.163 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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -986.197591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.197591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.649570 (E_RNA) where: Base-Base interactions energy: -646.403 where: short stacking energy: -270.198 Base-Backbone interact. energy: -1.114 local terms energy: -341.132666 where: bonds (distance) C4'-P energy: -75.140 bonds (distance) P-C4' energy: -66.416 flat angles C4'-P-C4' energy: -77.008 flat angles P-C4'-P energy: -48.938 tors. eta vs tors. theta energy: -73.631 Dist. restrs. and SS energy: 2.452 (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: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1012.411450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.411450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.856119 (E_RNA) where: Base-Base interactions energy: -672.724 where: short stacking energy: -314.767 Base-Backbone interact. energy: -0.281 local terms energy: -340.851745 where: bonds (distance) C4'-P energy: -76.394 bonds (distance) P-C4' energy: -66.516 flat angles C4'-P-C4' energy: -70.328 flat angles P-C4'-P energy: -57.346 tors. eta vs tors. theta energy: -70.267 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: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -943.435692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.435692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.921068 (E_RNA) where: Base-Base interactions energy: -610.340 where: short stacking energy: -274.641 Base-Backbone interact. energy: -0.292 local terms energy: -333.288478 where: bonds (distance) C4'-P energy: -62.109 bonds (distance) P-C4' energy: -63.891 flat angles C4'-P-C4' energy: -84.368 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -87.559 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: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -913.780484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.780484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.899760 (E_RNA) where: Base-Base interactions energy: -598.783 where: short stacking energy: -269.944 Base-Backbone interact. energy: -1.450 local terms energy: -314.666811 where: bonds (distance) C4'-P energy: -54.556 bonds (distance) P-C4' energy: -72.684 flat angles C4'-P-C4' energy: -72.268 flat angles P-C4'-P energy: -42.304 tors. eta vs tors. theta energy: -72.856 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1555.643430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.643430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.557861 (E_RNA) where: Base-Base interactions energy: -1078.213 where: short stacking energy: -458.270 Base-Backbone interact. energy: -1.765 local terms energy: -480.579078 where: bonds (distance) C4'-P energy: -80.675 bonds (distance) P-C4' energy: -93.895 flat angles C4'-P-C4' energy: -104.469 flat angles P-C4'-P energy: -63.148 tors. eta vs tors. theta energy: -138.392 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1491.336733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.336733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.777511 (E_RNA) where: Base-Base interactions energy: -1040.345 where: short stacking energy: -419.968 Base-Backbone interact. energy: -1.574 local terms energy: -459.858954 where: bonds (distance) C4'-P energy: -73.800 bonds (distance) P-C4' energy: -82.779 flat angles C4'-P-C4' energy: -97.800 flat angles P-C4'-P energy: -72.207 tors. eta vs tors. theta energy: -133.273 Dist. restrs. and SS energy: 10.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1405.566620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.566620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.405480 (E_RNA) where: Base-Base interactions energy: -956.570 where: short stacking energy: -415.543 Base-Backbone interact. energy: -2.065 local terms energy: -447.770299 where: bonds (distance) C4'-P energy: -70.972 bonds (distance) P-C4' energy: -88.038 flat angles C4'-P-C4' energy: -90.610 flat angles P-C4'-P energy: -72.440 tors. eta vs tors. theta energy: -125.710 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1276.503032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.503032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.285755 (E_RNA) where: Base-Base interactions energy: -860.354 where: short stacking energy: -403.162 Base-Backbone interact. energy: 0.183 local terms energy: -417.114707 where: bonds (distance) C4'-P energy: -84.997 bonds (distance) P-C4' energy: -73.194 flat angles C4'-P-C4' energy: -95.291 flat angles P-C4'-P energy: -48.249 tors. eta vs tors. theta energy: -115.384 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1168.230399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.230399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.352886 (E_RNA) where: Base-Base interactions energy: -762.571 where: short stacking energy: -338.017 Base-Backbone interact. energy: -0.358 local terms energy: -410.424163 where: bonds (distance) C4'-P energy: -85.110 bonds (distance) P-C4' energy: -80.696 flat angles C4'-P-C4' energy: -83.548 flat angles P-C4'-P energy: -57.141 tors. eta vs tors. theta energy: -103.930 Dist. restrs. and SS energy: 5.122 (S_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: 240 Temperature: 1.150000 Total energy: -1090.338884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.338884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.120289 (E_RNA) where: Base-Base interactions energy: -704.045 where: short stacking energy: -308.989 Base-Backbone interact. energy: 0.475 local terms energy: -387.550208 where: bonds (distance) C4'-P energy: -82.720 bonds (distance) P-C4' energy: -84.400 flat angles C4'-P-C4' energy: -89.174 flat angles P-C4'-P energy: -45.951 tors. eta vs tors. theta energy: -85.306 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: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -982.350250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.350250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.824366 (E_RNA) where: Base-Base interactions energy: -650.263 where: short stacking energy: -297.725 Base-Backbone interact. energy: 0.471 local terms energy: -334.032292 where: bonds (distance) C4'-P energy: -66.627 bonds (distance) P-C4' energy: -70.332 flat angles C4'-P-C4' energy: -73.267 flat angles P-C4'-P energy: -52.679 tors. eta vs tors. theta energy: -71.127 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: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1041.558221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.558221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.078560 (E_RNA) where: Base-Base interactions energy: -693.812 where: short stacking energy: -304.165 Base-Backbone interact. energy: 0.130 local terms energy: -350.396715 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -71.986 flat angles C4'-P-C4' energy: -78.315 flat angles P-C4'-P energy: -56.457 tors. eta vs tors. theta energy: -90.620 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -929.896113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.896113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.381030 (E_RNA) where: Base-Base interactions energy: -594.609 where: short stacking energy: -247.053 Base-Backbone interact. energy: -0.706 local terms energy: -337.065477 where: bonds (distance) C4'-P energy: -66.238 bonds (distance) P-C4' energy: -83.951 flat angles C4'-P-C4' energy: -71.188 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -72.680 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -878.789704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.789704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.279086 (E_RNA) where: Base-Base interactions energy: -606.487 where: short stacking energy: -254.857 Base-Backbone interact. energy: 9.065 local terms energy: -282.857196 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -62.200 flat angles C4'-P-C4' energy: -60.687 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1564.218530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.218530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.052320 (E_RNA) where: Base-Base interactions energy: -1077.303 where: short stacking energy: -460.058 Base-Backbone interact. energy: 5.627 local terms energy: -497.376955 where: bonds (distance) C4'-P energy: -87.343 bonds (distance) P-C4' energy: -95.528 flat angles C4'-P-C4' energy: -104.577 flat angles P-C4'-P energy: -68.810 tors. eta vs tors. theta energy: -141.119 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1493.632027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.632027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.738135 (E_RNA) where: Base-Base interactions energy: -1034.352 where: short stacking energy: -417.407 Base-Backbone interact. energy: -1.715 local terms energy: -467.671212 where: bonds (distance) C4'-P energy: -76.101 bonds (distance) P-C4' energy: -96.606 flat angles C4'-P-C4' energy: -86.994 flat angles P-C4'-P energy: -69.991 tors. eta vs tors. theta energy: -137.979 Dist. restrs. and SS energy: 10.106 (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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1424.510409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.510409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.021041 (E_RNA) where: Base-Base interactions energy: -973.906 where: short stacking energy: -401.454 Base-Backbone interact. energy: -2.304 local terms energy: -448.810913 where: bonds (distance) C4'-P energy: -81.029 bonds (distance) P-C4' energy: -77.137 flat angles C4'-P-C4' energy: -98.587 flat angles P-C4'-P energy: -62.103 tors. eta vs tors. theta energy: -129.955 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: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1289.089957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.089957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.471703 (E_RNA) where: Base-Base interactions energy: -871.881 where: short stacking energy: -378.571 Base-Backbone interact. energy: -3.000 local terms energy: -414.590985 where: bonds (distance) C4'-P energy: -75.309 bonds (distance) P-C4' energy: -70.621 flat angles C4'-P-C4' energy: -96.381 flat angles P-C4'-P energy: -52.768 tors. eta vs tors. theta energy: -119.511 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: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1172.409195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.409195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.163019 (E_RNA) where: Base-Base interactions energy: -782.263 where: short stacking energy: -341.954 Base-Backbone interact. energy: -1.500 local terms energy: -391.400104 where: bonds (distance) C4'-P energy: -67.308 bonds (distance) P-C4' energy: -72.899 flat angles C4'-P-C4' energy: -91.723 flat angles P-C4'-P energy: -59.499 tors. eta vs tors. theta energy: -99.971 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: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1095.538909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.538909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.146001 (E_RNA) where: Base-Base interactions energy: -732.187 where: short stacking energy: -308.989 Base-Backbone interact. energy: -0.713 local terms energy: -363.245670 where: bonds (distance) C4'-P energy: -73.624 bonds (distance) P-C4' energy: -68.711 flat angles C4'-P-C4' energy: -80.001 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -87.998 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -980.789753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.789753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.099262 (E_RNA) where: Base-Base interactions energy: -622.271 where: short stacking energy: -267.093 Base-Backbone interact. energy: -1.685 local terms energy: -359.142731 where: bonds (distance) C4'-P energy: -79.374 bonds (distance) P-C4' energy: -77.079 flat angles C4'-P-C4' energy: -75.736 flat angles P-C4'-P energy: -60.855 tors. eta vs tors. theta energy: -66.100 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: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -967.573844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.573844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.682940 (E_RNA) where: Base-Base interactions energy: -617.367 where: short stacking energy: -276.014 Base-Backbone interact. energy: -1.420 local terms energy: -349.896377 where: bonds (distance) C4'-P energy: -61.844 bonds (distance) P-C4' energy: -75.245 flat angles C4'-P-C4' energy: -86.623 flat angles P-C4'-P energy: -51.727 tors. eta vs tors. theta energy: -74.457 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -956.777803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.777803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.785167 (E_RNA) where: Base-Base interactions energy: -624.415 where: short stacking energy: -282.589 Base-Backbone interact. energy: -0.467 local terms energy: -335.903813 where: bonds (distance) C4'-P energy: -62.953 bonds (distance) P-C4' energy: -75.866 flat angles C4'-P-C4' energy: -76.833 flat angles P-C4'-P energy: -47.682 tors. eta vs tors. theta energy: -72.570 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -954.449691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.449691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.138278 (E_RNA) where: Base-Base interactions energy: -627.520 where: short stacking energy: -282.299 Base-Backbone interact. energy: 1.409 local terms energy: -330.027632 where: bonds (distance) C4'-P energy: -68.348 bonds (distance) P-C4' energy: -69.706 flat angles C4'-P-C4' energy: -91.478 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -70.257 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1539.807844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.807844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.389338 (E_RNA) where: Base-Base interactions energy: -1062.457 where: short stacking energy: -455.939 Base-Backbone interact. energy: 0.857 local terms energy: -484.788995 where: bonds (distance) C4'-P energy: -84.465 bonds (distance) P-C4' energy: -92.325 flat angles C4'-P-C4' energy: -102.288 flat angles P-C4'-P energy: -62.539 tors. eta vs tors. theta energy: -143.172 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1488.936017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.936017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.239329 (E_RNA) where: Base-Base interactions energy: -1031.920 where: short stacking energy: -412.474 Base-Backbone interact. energy: -1.077 local terms energy: -466.242540 where: bonds (distance) C4'-P energy: -91.972 bonds (distance) P-C4' energy: -84.742 flat angles C4'-P-C4' energy: -90.086 flat angles P-C4'-P energy: -67.367 tors. eta vs tors. theta energy: -132.075 Dist. restrs. and SS energy: 10.303 (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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1435.189551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.189551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.798238 (E_RNA) where: Base-Base interactions energy: -999.063 where: short stacking energy: -416.643 Base-Backbone interact. energy: -2.877 local terms energy: -433.858183 where: bonds (distance) C4'-P energy: -77.517 bonds (distance) P-C4' energy: -72.917 flat angles C4'-P-C4' energy: -93.289 flat angles P-C4'-P energy: -68.319 tors. eta vs tors. theta energy: -121.816 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1324.688389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.688389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.081618 (E_RNA) where: Base-Base interactions energy: -908.482 where: short stacking energy: -386.631 Base-Backbone interact. energy: -0.203 local terms energy: -416.396413 where: bonds (distance) C4'-P energy: -75.233 bonds (distance) P-C4' energy: -71.116 flat angles C4'-P-C4' energy: -90.689 flat angles P-C4'-P energy: -57.785 tors. eta vs tors. theta energy: -121.574 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1160.863168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.863168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.154599 (E_RNA) where: Base-Base interactions energy: -781.720 where: short stacking energy: -338.342 Base-Backbone interact. energy: -0.203 local terms energy: -380.232053 where: bonds (distance) C4'-P energy: -78.795 bonds (distance) P-C4' energy: -67.993 flat angles C4'-P-C4' energy: -80.690 flat angles P-C4'-P energy: -48.316 tors. eta vs tors. theta energy: -104.438 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1083.815672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.815672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.033159 (E_RNA) where: Base-Base interactions energy: -690.672 where: short stacking energy: -323.928 Base-Backbone interact. energy: -2.536 local terms energy: -392.825266 where: bonds (distance) C4'-P energy: -80.900 bonds (distance) P-C4' energy: -70.955 flat angles C4'-P-C4' energy: -85.888 flat angles P-C4'-P energy: -58.245 tors. eta vs tors. theta energy: -96.837 Dist. restrs. and SS energy: 2.217 (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: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -974.609997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.609997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.200426 (E_RNA) where: Base-Base interactions energy: -651.983 where: short stacking energy: -282.649 Base-Backbone interact. energy: -2.308 local terms energy: -320.909105 where: bonds (distance) C4'-P energy: -75.463 bonds (distance) P-C4' energy: -72.600 flat angles C4'-P-C4' energy: -74.525 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -954.370276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.370276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.501480 (E_RNA) where: Base-Base interactions energy: -610.126 where: short stacking energy: -265.514 Base-Backbone interact. energy: 0.967 local terms energy: -346.341646 where: bonds (distance) C4'-P energy: -66.501 bonds (distance) P-C4' energy: -70.625 flat angles C4'-P-C4' energy: -82.238 flat angles P-C4'-P energy: -64.692 tors. eta vs tors. theta energy: -62.286 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: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -943.042366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.042366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.719922 (E_RNA) where: Base-Base interactions energy: -599.059 where: short stacking energy: -263.166 Base-Backbone interact. energy: 0.112 local terms energy: -347.773085 where: bonds (distance) C4'-P energy: -66.220 bonds (distance) P-C4' energy: -79.519 flat angles C4'-P-C4' energy: -82.949 flat angles P-C4'-P energy: -48.626 tors. eta vs tors. theta energy: -70.457 Dist. restrs. and SS energy: 3.678 (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: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -906.888645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.888645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.490508 (E_RNA) where: Base-Base interactions energy: -612.705 where: short stacking energy: -269.274 Base-Backbone interact. energy: 0.100 local terms energy: -294.884650 where: bonds (distance) C4'-P energy: -67.815 bonds (distance) P-C4' energy: -62.786 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -53.872 tors. eta vs tors. theta energy: -60.599 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1570.397611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.397611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.075936 (E_RNA) where: Base-Base interactions energy: -1079.224 where: short stacking energy: -445.000 Base-Backbone interact. energy: -1.716 local terms energy: -494.135778 where: bonds (distance) C4'-P energy: -94.224 bonds (distance) P-C4' energy: -87.614 flat angles C4'-P-C4' energy: -103.933 flat angles P-C4'-P energy: -65.328 tors. eta vs tors. theta energy: -143.037 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1490.603543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.603543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.169174 (E_RNA) where: Base-Base interactions energy: -1031.780 where: short stacking energy: -433.575 Base-Backbone interact. energy: -0.919 local terms energy: -466.469791 where: bonds (distance) C4'-P energy: -92.591 bonds (distance) P-C4' energy: -82.427 flat angles C4'-P-C4' energy: -85.997 flat angles P-C4'-P energy: -68.155 tors. eta vs tors. theta energy: -137.300 Dist. restrs. and SS energy: 8.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1433.912440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.912440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.391270 (E_RNA) where: Base-Base interactions energy: -979.313 where: short stacking energy: -421.434 Base-Backbone interact. energy: -0.250 local terms energy: -454.828280 where: bonds (distance) C4'-P energy: -61.931 bonds (distance) P-C4' energy: -86.494 flat angles C4'-P-C4' energy: -100.155 flat angles P-C4'-P energy: -69.074 tors. eta vs tors. theta energy: -137.174 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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1320.560478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.560478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.218431 (E_RNA) where: Base-Base interactions energy: -903.583 where: short stacking energy: -401.246 Base-Backbone interact. energy: 0.908 local terms energy: -418.543579 where: bonds (distance) C4'-P energy: -82.402 bonds (distance) P-C4' energy: -74.078 flat angles C4'-P-C4' energy: -88.506 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -124.261 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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1177.404873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.404873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.747421 (E_RNA) where: Base-Base interactions energy: -773.450 where: short stacking energy: -348.507 Base-Backbone interact. energy: 1.352 local terms energy: -407.648923 where: bonds (distance) C4'-P energy: -74.744 bonds (distance) P-C4' energy: -81.475 flat angles C4'-P-C4' energy: -90.070 flat angles P-C4'-P energy: -59.249 tors. eta vs tors. theta energy: -102.112 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: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1062.664928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.664928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.924760 (E_RNA) where: Base-Base interactions energy: -693.954 where: short stacking energy: -306.435 Base-Backbone interact. energy: -0.337 local terms energy: -370.633160 where: bonds (distance) C4'-P energy: -68.050 bonds (distance) P-C4' energy: -81.936 flat angles C4'-P-C4' energy: -80.017 flat angles P-C4'-P energy: -58.614 tors. eta vs tors. theta energy: -82.017 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -966.092303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.092303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.163680 (E_RNA) where: Base-Base interactions energy: -619.780 where: short stacking energy: -267.944 Base-Backbone interact. energy: -3.729 local terms energy: -343.654472 where: bonds (distance) C4'-P energy: -68.433 bonds (distance) P-C4' energy: -76.262 flat angles C4'-P-C4' energy: -78.164 flat angles P-C4'-P energy: -48.543 tors. eta vs tors. theta energy: -72.253 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: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -968.783782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.783782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.247968 (E_RNA) where: Base-Base interactions energy: -638.380 where: short stacking energy: -294.183 Base-Backbone interact. energy: -0.955 local terms energy: -331.912793 where: bonds (distance) C4'-P energy: -69.023 bonds (distance) P-C4' energy: -67.548 flat angles C4'-P-C4' energy: -78.363 flat angles P-C4'-P energy: -41.834 tors. eta vs tors. theta energy: -75.144 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -907.327504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.327504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.660415 (E_RNA) where: Base-Base interactions energy: -593.858 where: short stacking energy: -256.598 Base-Backbone interact. energy: -2.130 local terms energy: -318.672112 where: bonds (distance) C4'-P energy: -79.027 bonds (distance) P-C4' energy: -70.981 flat angles C4'-P-C4' energy: -68.142 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -58.638 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -926.184542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.184542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.349449 (E_RNA) where: Base-Base interactions energy: -602.622 where: short stacking energy: -266.623 Base-Backbone interact. energy: 0.703 local terms energy: -327.430268 where: bonds (distance) C4'-P energy: -76.627 bonds (distance) P-C4' energy: -77.044 flat angles C4'-P-C4' energy: -70.402 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -66.900 Dist. restrs. and SS energy: 3.165 (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: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1553.565650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.565650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.813317 (E_RNA) where: Base-Base interactions energy: -1074.462 where: short stacking energy: -456.346 Base-Backbone interact. energy: -0.767 local terms energy: -483.584247 where: bonds (distance) C4'-P energy: -79.409 bonds (distance) P-C4' energy: -91.005 flat angles C4'-P-C4' energy: -102.668 flat angles P-C4'-P energy: -62.382 tors. eta vs tors. theta energy: -148.121 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1491.178815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.178815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.169426 (E_RNA) where: Base-Base interactions energy: -1023.081 where: short stacking energy: -422.727 Base-Backbone interact. energy: -1.932 local terms energy: -472.157085 where: bonds (distance) C4'-P energy: -87.899 bonds (distance) P-C4' energy: -79.828 flat angles C4'-P-C4' energy: -102.023 flat angles P-C4'-P energy: -63.340 tors. eta vs tors. theta energy: -139.066 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1427.673422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.673422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.876018 (E_RNA) where: Base-Base interactions energy: -979.930 where: short stacking energy: -395.633 Base-Backbone interact. energy: -0.928 local terms energy: -448.017734 where: bonds (distance) C4'-P energy: -72.895 bonds (distance) P-C4' energy: -83.425 flat angles C4'-P-C4' energy: -96.260 flat angles P-C4'-P energy: -69.205 tors. eta vs tors. theta energy: -126.232 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1359.185410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.185410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.978016 (E_RNA) where: Base-Base interactions energy: -943.047 where: short stacking energy: -392.545 Base-Backbone interact. energy: -3.069 local terms energy: -413.861641 where: bonds (distance) C4'-P energy: -70.832 bonds (distance) P-C4' energy: -77.590 flat angles C4'-P-C4' energy: -83.714 flat angles P-C4'-P energy: -59.375 tors. eta vs tors. theta energy: -122.350 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: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1184.960392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.960392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.990864 (E_RNA) where: Base-Base interactions energy: -785.687 where: short stacking energy: -358.055 Base-Backbone interact. energy: -3.253 local terms energy: -400.050488 where: bonds (distance) C4'-P energy: -81.938 bonds (distance) P-C4' energy: -68.148 flat angles C4'-P-C4' energy: -85.111 flat angles P-C4'-P energy: -62.186 tors. eta vs tors. theta energy: -102.667 Dist. restrs. and SS energy: 4.030 (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: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1067.845640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.845640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.874849 (E_RNA) where: Base-Base interactions energy: -698.993 where: short stacking energy: -303.880 Base-Backbone interact. energy: -3.205 local terms energy: -368.677365 where: bonds (distance) C4'-P energy: -68.059 bonds (distance) P-C4' energy: -79.488 flat angles C4'-P-C4' energy: -81.670 flat angles P-C4'-P energy: -54.593 tors. eta vs tors. theta energy: -84.867 Dist. restrs. and SS energy: 3.029 (S_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: 244 Temperature: 1.200000 Total energy: -986.934895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.934895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.451718 (E_RNA) where: Base-Base interactions energy: -631.806 where: short stacking energy: -262.840 Base-Backbone interact. energy: -3.071 local terms energy: -352.575239 where: bonds (distance) C4'-P energy: -74.439 bonds (distance) P-C4' energy: -81.475 flat angles C4'-P-C4' energy: -80.655 flat angles P-C4'-P energy: -51.148 tors. eta vs tors. theta energy: -64.859 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: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -964.117420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.117420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.955605 (E_RNA) where: Base-Base interactions energy: -643.818 where: short stacking energy: -290.573 Base-Backbone interact. energy: -2.922 local terms energy: -320.215882 where: bonds (distance) C4'-P energy: -67.051 bonds (distance) P-C4' energy: -74.327 flat angles C4'-P-C4' energy: -74.607 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -71.701 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -953.555413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.555413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.133100 (E_RNA) where: Base-Base interactions energy: -609.583 where: short stacking energy: -263.735 Base-Backbone interact. energy: -0.412 local terms energy: -344.138654 where: bonds (distance) C4'-P energy: -73.864 bonds (distance) P-C4' energy: -69.034 flat angles C4'-P-C4' energy: -76.565 flat angles P-C4'-P energy: -57.031 tors. eta vs tors. theta energy: -67.645 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: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -886.537129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.537129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.555919 (E_RNA) where: Base-Base interactions energy: -558.555 where: short stacking energy: -257.855 Base-Backbone interact. energy: 1.134 local terms energy: -337.134620 where: bonds (distance) C4'-P energy: -82.849 bonds (distance) P-C4' energy: -72.800 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -72.359 Dist. restrs. and SS energy: 8.019 (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: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1548.149452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.149452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.130585 (E_RNA) where: Base-Base interactions energy: -1063.662 where: short stacking energy: -460.559 Base-Backbone interact. energy: -2.601 local terms energy: -486.867577 where: bonds (distance) C4'-P energy: -83.754 bonds (distance) P-C4' energy: -91.686 flat angles C4'-P-C4' energy: -96.403 flat angles P-C4'-P energy: -68.886 tors. eta vs tors. theta energy: -146.139 Dist. restrs. and SS energy: 4.981 (S_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: 245 Temperature: 0.950000 Total energy: -1499.564830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.564830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.540989 (E_RNA) where: Base-Base interactions energy: -1043.208 where: short stacking energy: -425.781 Base-Backbone interact. energy: -1.416 local terms energy: -460.917743 where: bonds (distance) C4'-P energy: -81.074 bonds (distance) P-C4' energy: -85.516 flat angles C4'-P-C4' energy: -90.221 flat angles P-C4'-P energy: -66.619 tors. eta vs tors. theta energy: -137.489 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1399.925196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.925196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.668301 (E_RNA) where: Base-Base interactions energy: -943.252 where: short stacking energy: -409.392 Base-Backbone interact. energy: -0.506 local terms energy: -457.910713 where: bonds (distance) C4'-P energy: -79.011 bonds (distance) P-C4' energy: -94.257 flat angles C4'-P-C4' energy: -96.157 flat angles P-C4'-P energy: -70.865 tors. eta vs tors. theta energy: -117.620 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: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1231.009021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.009021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.467618 (E_RNA) where: Base-Base interactions energy: -801.734 where: short stacking energy: -356.700 Base-Backbone interact. energy: -1.526 local terms energy: -432.207339 where: bonds (distance) C4'-P energy: -84.950 bonds (distance) P-C4' energy: -85.726 flat angles C4'-P-C4' energy: -91.358 flat angles P-C4'-P energy: -61.884 tors. eta vs tors. theta energy: -108.290 Dist. restrs. and SS energy: 4.459 (S_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: 245 Temperature: 1.100000 Total energy: -1276.045467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.045467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.269708 (E_RNA) where: Base-Base interactions energy: -853.714 where: short stacking energy: -356.977 Base-Backbone interact. energy: -2.617 local terms energy: -420.938652 where: bonds (distance) C4'-P energy: -73.683 bonds (distance) P-C4' energy: -80.436 flat angles C4'-P-C4' energy: -87.126 flat angles P-C4'-P energy: -57.970 tors. eta vs tors. theta energy: -121.723 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: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1091.256843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.256843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.002151 (E_RNA) where: Base-Base interactions energy: -717.519 where: short stacking energy: -315.128 Base-Backbone interact. energy: -2.470 local terms energy: -373.012452 where: bonds (distance) C4'-P energy: -60.426 bonds (distance) P-C4' energy: -80.415 flat angles C4'-P-C4' energy: -86.658 flat angles P-C4'-P energy: -62.100 tors. eta vs tors. theta energy: -83.414 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -994.533674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.533674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.041734 (E_RNA) where: Base-Base interactions energy: -649.229 where: short stacking energy: -287.256 Base-Backbone interact. energy: 1.400 local terms energy: -347.212889 where: bonds (distance) C4'-P energy: -68.422 bonds (distance) P-C4' energy: -78.938 flat angles C4'-P-C4' energy: -82.463 flat angles P-C4'-P energy: -50.295 tors. eta vs tors. theta energy: -67.094 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: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -977.166478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.166478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.768899 (E_RNA) where: Base-Base interactions energy: -635.846 where: short stacking energy: -290.009 Base-Backbone interact. energy: -0.159 local terms energy: -347.763594 where: bonds (distance) C4'-P energy: -66.926 bonds (distance) P-C4' energy: -77.728 flat angles C4'-P-C4' energy: -78.329 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -85.354 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -958.189245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.189245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.909540 (E_RNA) where: Base-Base interactions energy: -635.633 where: short stacking energy: -292.013 Base-Backbone interact. energy: -0.052 local terms energy: -324.225112 where: bonds (distance) C4'-P energy: -66.579 bonds (distance) P-C4' energy: -71.860 flat angles C4'-P-C4' energy: -62.757 flat angles P-C4'-P energy: -52.230 tors. eta vs tors. theta energy: -70.800 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -871.836230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.836230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.138180 (E_RNA) where: Base-Base interactions energy: -587.232 where: short stacking energy: -256.725 Base-Backbone interact. energy: -0.309 local terms energy: -287.597678 where: bonds (distance) C4'-P energy: -59.567 bonds (distance) P-C4' energy: -61.638 flat angles C4'-P-C4' energy: -69.950 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -70.559 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1545.996380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.996380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.590409 (E_RNA) where: Base-Base interactions energy: -1080.589 where: short stacking energy: -452.963 Base-Backbone interact. energy: 0.153 local terms energy: -471.154496 where: bonds (distance) C4'-P energy: -91.310 bonds (distance) P-C4' energy: -85.948 flat angles C4'-P-C4' energy: -87.729 flat angles P-C4'-P energy: -61.587 tors. eta vs tors. theta energy: -144.580 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1477.532341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.532341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.599624 (E_RNA) where: Base-Base interactions energy: -1021.677 where: short stacking energy: -426.212 Base-Backbone interact. energy: -0.895 local terms energy: -460.028109 where: bonds (distance) C4'-P energy: -79.709 bonds (distance) P-C4' energy: -87.788 flat angles C4'-P-C4' energy: -96.757 flat angles P-C4'-P energy: -68.195 tors. eta vs tors. theta energy: -127.579 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1425.744525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.744525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.400925 (E_RNA) where: Base-Base interactions energy: -1001.330 where: short stacking energy: -428.354 Base-Backbone interact. energy: -1.897 local terms energy: -426.174631 where: bonds (distance) C4'-P energy: -73.070 bonds (distance) P-C4' energy: -73.518 flat angles C4'-P-C4' energy: -95.008 flat angles P-C4'-P energy: -55.888 tors. eta vs tors. theta energy: -128.691 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1220.407309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.407309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.066969 (E_RNA) where: Base-Base interactions energy: -806.711 where: short stacking energy: -356.533 Base-Backbone interact. energy: -1.389 local terms energy: -415.967239 where: bonds (distance) C4'-P energy: -80.124 bonds (distance) P-C4' energy: -84.156 flat angles C4'-P-C4' energy: -94.662 flat angles P-C4'-P energy: -56.019 tors. eta vs tors. theta energy: -101.007 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1252.379284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.379284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.001228 (E_RNA) where: Base-Base interactions energy: -853.302 where: short stacking energy: -358.099 Base-Backbone interact. energy: -1.317 local terms energy: -399.382021 where: bonds (distance) C4'-P energy: -89.736 bonds (distance) P-C4' energy: -80.512 flat angles C4'-P-C4' energy: -81.483 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -102.660 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: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1084.026951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.026951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.671176 (E_RNA) where: Base-Base interactions energy: -738.298 where: short stacking energy: -307.862 Base-Backbone interact. energy: -0.499 local terms energy: -346.874435 where: bonds (distance) C4'-P energy: -63.951 bonds (distance) P-C4' energy: -67.469 flat angles C4'-P-C4' energy: -79.817 flat angles P-C4'-P energy: -49.293 tors. eta vs tors. theta energy: -86.344 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1009.805843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.805843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.884504 (E_RNA) where: Base-Base interactions energy: -661.615 where: short stacking energy: -293.746 Base-Backbone interact. energy: -0.989 local terms energy: -348.279927 where: bonds (distance) C4'-P energy: -70.446 bonds (distance) P-C4' energy: -72.118 flat angles C4'-P-C4' energy: -71.724 flat angles P-C4'-P energy: -51.975 tors. eta vs tors. theta energy: -82.017 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -970.876528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.876528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.477910 (E_RNA) where: Base-Base interactions energy: -627.700 where: short stacking energy: -273.313 Base-Backbone interact. energy: -1.533 local terms energy: -344.244885 where: bonds (distance) C4'-P energy: -66.481 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -85.466 flat angles P-C4'-P energy: -53.689 tors. eta vs tors. theta energy: -79.330 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -944.230286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.230286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.308535 (E_RNA) where: Base-Base interactions energy: -634.502 where: short stacking energy: -267.246 Base-Backbone interact. energy: -2.755 local terms energy: -308.051545 where: bonds (distance) C4'-P energy: -63.263 bonds (distance) P-C4' energy: -69.982 flat angles C4'-P-C4' energy: -68.430 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -70.422 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -917.649921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.649921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.573797 (E_RNA) where: Base-Base interactions energy: -581.002 where: short stacking energy: -253.662 Base-Backbone interact. energy: -1.980 local terms energy: -339.591307 where: bonds (distance) C4'-P energy: -74.631 bonds (distance) P-C4' energy: -84.818 flat angles C4'-P-C4' energy: -73.281 flat angles P-C4'-P energy: -54.002 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1555.185104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.185104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.616719 (E_RNA) where: Base-Base interactions energy: -1089.423 where: short stacking energy: -461.374 Base-Backbone interact. energy: 0.421 local terms energy: -471.613927 where: bonds (distance) C4'-P energy: -82.578 bonds (distance) P-C4' energy: -73.103 flat angles C4'-P-C4' energy: -103.194 flat angles P-C4'-P energy: -72.175 tors. eta vs tors. theta energy: -140.564 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: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1489.526044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.526044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.956664 (E_RNA) where: Base-Base interactions energy: -1028.870 where: short stacking energy: -431.223 Base-Backbone interact. energy: -4.189 local terms energy: -461.898366 where: bonds (distance) C4'-P energy: -78.885 bonds (distance) P-C4' energy: -91.279 flat angles C4'-P-C4' energy: -97.129 flat angles P-C4'-P energy: -56.064 tors. eta vs tors. theta energy: -138.541 Dist. restrs. and SS energy: 5.431 (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: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1375.610355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.610355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.161753 (E_RNA) where: Base-Base interactions energy: -946.811 where: short stacking energy: -381.238 Base-Backbone interact. energy: -2.618 local terms energy: -429.733071 where: bonds (distance) C4'-P energy: -67.774 bonds (distance) P-C4' energy: -89.309 flat angles C4'-P-C4' energy: -89.431 flat angles P-C4'-P energy: -55.246 tors. eta vs tors. theta energy: -127.973 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1295.713872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.713872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.971974 (E_RNA) where: Base-Base interactions energy: -875.901 where: short stacking energy: -377.340 Base-Backbone interact. energy: 2.131 local terms energy: -422.201780 where: bonds (distance) C4'-P energy: -83.958 bonds (distance) P-C4' energy: -82.567 flat angles C4'-P-C4' energy: -99.270 flat angles P-C4'-P energy: -46.187 tors. eta vs tors. theta energy: -110.219 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: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1150.181902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.181902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.659412 (E_RNA) where: Base-Base interactions energy: -755.156 where: short stacking energy: -346.627 Base-Backbone interact. energy: 0.702 local terms energy: -402.206070 where: bonds (distance) C4'-P energy: -73.199 bonds (distance) P-C4' energy: -78.915 flat angles C4'-P-C4' energy: -92.374 flat angles P-C4'-P energy: -58.604 tors. eta vs tors. theta energy: -99.115 Dist. restrs. and SS energy: 6.478 (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: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1095.894161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.894161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.239595 (E_RNA) where: Base-Base interactions energy: -729.480 where: short stacking energy: -323.109 Base-Backbone interact. energy: -1.856 local terms energy: -366.903654 where: bonds (distance) C4'-P energy: -65.094 bonds (distance) P-C4' energy: -88.997 flat angles C4'-P-C4' energy: -77.952 flat angles P-C4'-P energy: -49.687 tors. eta vs tors. theta energy: -85.173 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: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1000.947495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.947495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.227701 (E_RNA) where: Base-Base interactions energy: -649.200 where: short stacking energy: -292.128 Base-Backbone interact. energy: 4.574 local terms energy: -358.601454 where: bonds (distance) C4'-P energy: -72.146 bonds (distance) P-C4' energy: -75.519 flat angles C4'-P-C4' energy: -76.361 flat angles P-C4'-P energy: -54.670 tors. eta vs tors. theta energy: -79.904 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -964.708804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.708804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.790417 (E_RNA) where: Base-Base interactions energy: -615.408 where: short stacking energy: -281.569 Base-Backbone interact. energy: 0.237 local terms energy: -351.619574 where: bonds (distance) C4'-P energy: -71.226 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -78.665 flat angles P-C4'-P energy: -66.321 tors. eta vs tors. theta energy: -72.545 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -955.533047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.533047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.192876 (E_RNA) where: Base-Base interactions energy: -631.763 where: short stacking energy: -270.360 Base-Backbone interact. energy: 0.350 local terms energy: -327.780322 where: bonds (distance) C4'-P energy: -66.367 bonds (distance) P-C4' energy: -75.521 flat angles C4'-P-C4' energy: -70.300 flat angles P-C4'-P energy: -42.820 tors. eta vs tors. theta energy: -72.771 Dist. restrs. and SS energy: 3.660 (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: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -902.049077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.049077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.198845 (E_RNA) where: Base-Base interactions energy: -590.848 where: short stacking energy: -256.277 Base-Backbone interact. energy: -2.091 local terms energy: -310.259581 where: bonds (distance) C4'-P energy: -69.538 bonds (distance) P-C4' energy: -70.302 flat angles C4'-P-C4' energy: -65.635 flat angles P-C4'-P energy: -41.743 tors. eta vs tors. theta energy: -63.041 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: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1552.551307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.551307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.222641 (E_RNA) where: Base-Base interactions energy: -1079.860 where: short stacking energy: -460.653 Base-Backbone interact. energy: 0.086 local terms energy: -477.448200 where: bonds (distance) C4'-P energy: -81.992 bonds (distance) P-C4' energy: -86.829 flat angles C4'-P-C4' energy: -100.412 flat angles P-C4'-P energy: -66.544 tors. eta vs tors. theta energy: -141.672 Dist. restrs. and SS energy: 4.671 (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: 248 Temperature: 0.950000 Total energy: -1493.683585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.683585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.078374 (E_RNA) where: Base-Base interactions energy: -1026.852 where: short stacking energy: -420.578 Base-Backbone interact. energy: -2.201 local terms energy: -471.024892 where: bonds (distance) C4'-P energy: -81.735 bonds (distance) P-C4' energy: -84.897 flat angles C4'-P-C4' energy: -99.350 flat angles P-C4'-P energy: -71.472 tors. eta vs tors. theta energy: -133.572 Dist. restrs. and SS energy: 6.395 (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: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1395.119861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.119861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.313807 (E_RNA) where: Base-Base interactions energy: -950.998 where: short stacking energy: -389.297 Base-Backbone interact. energy: -1.600 local terms energy: -446.715487 where: bonds (distance) C4'-P energy: -79.980 bonds (distance) P-C4' energy: -86.372 flat angles C4'-P-C4' energy: -93.088 flat angles P-C4'-P energy: -65.317 tors. eta vs tors. theta energy: -121.959 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1309.572296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.572296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.503319 (E_RNA) where: Base-Base interactions energy: -887.290 where: short stacking energy: -378.873 Base-Backbone interact. energy: -1.871 local terms energy: -421.342139 where: bonds (distance) C4'-P energy: -78.567 bonds (distance) P-C4' energy: -81.257 flat angles C4'-P-C4' energy: -89.910 flat angles P-C4'-P energy: -62.801 tors. eta vs tors. theta energy: -108.807 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1155.237185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.237185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.466791 (E_RNA) where: Base-Base interactions energy: -754.640 where: short stacking energy: -326.970 Base-Backbone interact. energy: -0.159 local terms energy: -406.668312 where: bonds (distance) C4'-P energy: -82.062 bonds (distance) P-C4' energy: -67.238 flat angles C4'-P-C4' energy: -91.409 flat angles P-C4'-P energy: -65.531 tors. eta vs tors. theta energy: -100.429 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1089.615410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.615410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.555447 (E_RNA) where: Base-Base interactions energy: -714.730 where: short stacking energy: -322.694 Base-Backbone interact. energy: -4.668 local terms energy: -372.156992 where: bonds (distance) C4'-P energy: -71.675 bonds (distance) P-C4' energy: -83.816 flat angles C4'-P-C4' energy: -93.107 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -80.586 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -988.235850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.235850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.240550 (E_RNA) where: Base-Base interactions energy: -641.732 where: short stacking energy: -278.806 Base-Backbone interact. energy: -2.645 local terms energy: -345.862908 where: bonds (distance) C4'-P energy: -62.073 bonds (distance) P-C4' energy: -66.105 flat angles C4'-P-C4' energy: -75.526 flat angles P-C4'-P energy: -61.419 tors. eta vs tors. theta energy: -80.740 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: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -982.982196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.982196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.034570 (E_RNA) where: Base-Base interactions energy: -661.284 where: short stacking energy: -273.230 Base-Backbone interact. energy: -0.076 local terms energy: -324.674369 where: bonds (distance) C4'-P energy: -67.719 bonds (distance) P-C4' energy: -72.163 flat angles C4'-P-C4' energy: -77.965 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -64.076 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -957.535509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.535509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.775639 (E_RNA) where: Base-Base interactions energy: -629.972 where: short stacking energy: -287.381 Base-Backbone interact. energy: -1.692 local terms energy: -328.112180 where: bonds (distance) C4'-P energy: -64.264 bonds (distance) P-C4' energy: -80.340 flat angles C4'-P-C4' energy: -76.294 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -64.710 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -942.591097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.591097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.564056 (E_RNA) where: Base-Base interactions energy: -613.755 where: short stacking energy: -253.120 Base-Backbone interact. energy: -0.217 local terms energy: -329.592780 where: bonds (distance) C4'-P energy: -69.515 bonds (distance) P-C4' energy: -74.838 flat angles C4'-P-C4' energy: -76.810 flat angles P-C4'-P energy: -46.083 tors. eta vs tors. theta energy: -62.346 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: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1554.651568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.651568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.359408 (E_RNA) where: Base-Base interactions energy: -1089.332 where: short stacking energy: -456.642 Base-Backbone interact. energy: -0.786 local terms energy: -468.241492 where: bonds (distance) C4'-P energy: -80.298 bonds (distance) P-C4' energy: -78.313 flat angles C4'-P-C4' energy: -103.000 flat angles P-C4'-P energy: -68.919 tors. eta vs tors. theta energy: -137.711 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1487.375464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.375464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.289524 (E_RNA) where: Base-Base interactions energy: -1044.249 where: short stacking energy: -422.993 Base-Backbone interact. energy: -0.536 local terms energy: -448.505067 where: bonds (distance) C4'-P energy: -79.367 bonds (distance) P-C4' energy: -82.013 flat angles C4'-P-C4' energy: -99.717 flat angles P-C4'-P energy: -58.743 tors. eta vs tors. theta energy: -128.665 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: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1394.027798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.027798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.642534 (E_RNA) where: Base-Base interactions energy: -979.626 where: short stacking energy: -411.052 Base-Backbone interact. energy: -1.653 local terms energy: -413.363261 where: bonds (distance) C4'-P energy: -68.317 bonds (distance) P-C4' energy: -74.316 flat angles C4'-P-C4' energy: -96.370 flat angles P-C4'-P energy: -55.256 tors. eta vs tors. theta energy: -119.103 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: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1308.633105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.633105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.478648 (E_RNA) where: Base-Base interactions energy: -883.871 where: short stacking energy: -373.021 Base-Backbone interact. energy: -2.405 local terms energy: -423.202582 where: bonds (distance) C4'-P energy: -82.642 bonds (distance) P-C4' energy: -65.582 flat angles C4'-P-C4' energy: -89.394 flat angles P-C4'-P energy: -68.592 tors. eta vs tors. theta energy: -116.992 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1200.444181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.444181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.066108 (E_RNA) where: Base-Base interactions energy: -820.717 where: short stacking energy: -369.074 Base-Backbone interact. energy: -1.571 local terms energy: -381.778471 where: bonds (distance) C4'-P energy: -76.754 bonds (distance) P-C4' energy: -57.935 flat angles C4'-P-C4' energy: -89.823 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -105.194 Dist. restrs. and SS energy: 3.622 (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: 249 Temperature: 1.150000 Total energy: -1086.660272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.660272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.001090 (E_RNA) where: Base-Base interactions energy: -700.568 where: short stacking energy: -313.017 Base-Backbone interact. energy: 0.010 local terms energy: -388.442836 where: bonds (distance) C4'-P energy: -73.929 bonds (distance) P-C4' energy: -82.380 flat angles C4'-P-C4' energy: -94.065 flat angles P-C4'-P energy: -59.160 tors. eta vs tors. theta energy: -78.909 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1001.687520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.687520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.947397 (E_RNA) where: Base-Base interactions energy: -628.211 where: short stacking energy: -276.334 Base-Backbone interact. energy: -0.953 local terms energy: -374.783516 where: bonds (distance) C4'-P energy: -86.093 bonds (distance) P-C4' energy: -73.377 flat angles C4'-P-C4' energy: -75.483 flat angles P-C4'-P energy: -56.062 tors. eta vs tors. theta energy: -83.769 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -985.426794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.426794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.706689 (E_RNA) where: Base-Base interactions energy: -633.685 where: short stacking energy: -284.694 Base-Backbone interact. energy: 0.463 local terms energy: -353.484649 where: bonds (distance) C4'-P energy: -72.989 bonds (distance) P-C4' energy: -77.370 flat angles C4'-P-C4' energy: -79.614 flat angles P-C4'-P energy: -47.991 tors. eta vs tors. theta energy: -75.521 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -981.441227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.441227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.286478 (E_RNA) where: Base-Base interactions energy: -651.923 where: short stacking energy: -284.558 Base-Backbone interact. energy: -2.082 local terms energy: -328.281496 where: bonds (distance) C4'-P energy: -69.034 bonds (distance) P-C4' energy: -74.935 flat angles C4'-P-C4' energy: -73.824 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -67.883 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: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -899.087683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.087683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.218192 (E_RNA) where: Base-Base interactions energy: -603.587 where: short stacking energy: -257.939 Base-Backbone interact. energy: -2.054 local terms energy: -294.576586 where: bonds (distance) C4'-P energy: -72.986 bonds (distance) P-C4' energy: -74.521 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -55.018 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: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1532.363881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.363881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.109974 (E_RNA) where: Base-Base interactions energy: -1073.032 where: short stacking energy: -431.397 Base-Backbone interact. energy: -1.546 local terms energy: -465.532412 where: bonds (distance) C4'-P energy: -88.202 bonds (distance) P-C4' energy: -82.500 flat angles C4'-P-C4' energy: -100.921 flat angles P-C4'-P energy: -59.189 tors. eta vs tors. theta energy: -134.720 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1534.439435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.439435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.874575 (E_RNA) where: Base-Base interactions energy: -1044.656 where: short stacking energy: -446.364 Base-Backbone interact. energy: -2.143 local terms energy: -493.076256 where: bonds (distance) C4'-P energy: -94.978 bonds (distance) P-C4' energy: -76.925 flat angles C4'-P-C4' energy: -104.709 flat angles P-C4'-P energy: -70.728 tors. eta vs tors. theta energy: -145.736 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1415.317521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.317521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.000296 (E_RNA) where: Base-Base interactions energy: -984.419 where: short stacking energy: -421.264 Base-Backbone interact. energy: -1.651 local terms energy: -432.930885 where: bonds (distance) C4'-P energy: -80.354 bonds (distance) P-C4' energy: -83.096 flat angles C4'-P-C4' energy: -91.883 flat angles P-C4'-P energy: -53.891 tors. eta vs tors. theta energy: -123.708 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1331.182153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.182153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.393354 (E_RNA) where: Base-Base interactions energy: -892.161 where: short stacking energy: -386.086 Base-Backbone interact. energy: -1.508 local terms energy: -438.723683 where: bonds (distance) C4'-P energy: -80.058 bonds (distance) P-C4' energy: -74.372 flat angles C4'-P-C4' energy: -97.555 flat angles P-C4'-P energy: -66.695 tors. eta vs tors. theta energy: -120.044 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: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1209.687072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.687072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.365251 (E_RNA) where: Base-Base interactions energy: -810.089 where: short stacking energy: -363.720 Base-Backbone interact. energy: 0.168 local terms energy: -407.444864 where: bonds (distance) C4'-P energy: -80.082 bonds (distance) P-C4' energy: -66.686 flat angles C4'-P-C4' energy: -85.873 flat angles P-C4'-P energy: -63.838 tors. eta vs tors. theta energy: -110.966 Dist. restrs. and SS energy: 7.678 (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: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1049.812774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.812774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.499425 (E_RNA) where: Base-Base interactions energy: -672.272 where: short stacking energy: -300.376 Base-Backbone interact. energy: -0.925 local terms energy: -379.303153 where: bonds (distance) C4'-P energy: -77.958 bonds (distance) P-C4' energy: -79.882 flat angles C4'-P-C4' energy: -89.905 flat angles P-C4'-P energy: -47.992 tors. eta vs tors. theta energy: -83.567 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1001.320487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.320487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.459669 (E_RNA) where: Base-Base interactions energy: -632.412 where: short stacking energy: -274.083 Base-Backbone interact. energy: -1.573 local terms energy: -369.474123 where: bonds (distance) C4'-P energy: -83.132 bonds (distance) P-C4' energy: -80.923 flat angles C4'-P-C4' energy: -87.014 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -71.403 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: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1000.368400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.368400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.284039 (E_RNA) where: Base-Base interactions energy: -653.187 where: short stacking energy: -293.355 Base-Backbone interact. energy: -2.141 local terms energy: -346.955795 where: bonds (distance) C4'-P energy: -73.310 bonds (distance) P-C4' energy: -73.016 flat angles C4'-P-C4' energy: -82.051 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -76.921 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -922.246426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.246426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.263514 (E_RNA) where: Base-Base interactions energy: -591.988 where: short stacking energy: -258.693 Base-Backbone interact. energy: -1.173 local terms energy: -331.102347 where: bonds (distance) C4'-P energy: -63.703 bonds (distance) P-C4' energy: -66.505 flat angles C4'-P-C4' energy: -79.835 flat angles P-C4'-P energy: -44.742 tors. eta vs tors. theta energy: -76.317 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -895.345505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.345505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.481595 (E_RNA) where: Base-Base interactions energy: -562.868 where: short stacking energy: -233.838 Base-Backbone interact. energy: -1.159 local terms energy: -335.455261 where: bonds (distance) C4'-P energy: -67.291 bonds (distance) P-C4' energy: -77.920 flat angles C4'-P-C4' energy: -80.966 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -60.461 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1526.139841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.139841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.458496 (E_RNA) where: Base-Base interactions energy: -1062.024 where: short stacking energy: -421.400 Base-Backbone interact. energy: -2.949 local terms energy: -470.486075 where: bonds (distance) C4'-P energy: -80.164 bonds (distance) P-C4' energy: -88.668 flat angles C4'-P-C4' energy: -102.335 flat angles P-C4'-P energy: -62.921 tors. eta vs tors. theta energy: -136.398 Dist. restrs. and SS energy: 9.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1514.136358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.136358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.373966 (E_RNA) where: Base-Base interactions energy: -1029.819 where: short stacking energy: -451.514 Base-Backbone interact. energy: 1.633 local terms energy: -492.188482 where: bonds (distance) C4'-P energy: -89.157 bonds (distance) P-C4' energy: -94.797 flat angles C4'-P-C4' energy: -96.747 flat angles P-C4'-P energy: -64.956 tors. eta vs tors. theta energy: -146.532 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1447.488134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.488134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.013070 (E_RNA) where: Base-Base interactions energy: -993.281 where: short stacking energy: -414.727 Base-Backbone interact. energy: -0.325 local terms energy: -457.407319 where: bonds (distance) C4'-P energy: -81.649 bonds (distance) P-C4' energy: -90.761 flat angles C4'-P-C4' energy: -98.525 flat angles P-C4'-P energy: -56.564 tors. eta vs tors. theta energy: -129.908 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1360.366234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.366234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.461431 (E_RNA) where: Base-Base interactions energy: -912.981 where: short stacking energy: -388.420 Base-Backbone interact. energy: -2.076 local terms energy: -446.404737 where: bonds (distance) C4'-P energy: -88.231 bonds (distance) P-C4' energy: -89.026 flat angles C4'-P-C4' energy: -86.502 flat angles P-C4'-P energy: -59.054 tors. eta vs tors. theta energy: -123.592 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: 251 Temperature: 1.100000 Total energy: -1209.090532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.090532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.174301 (E_RNA) where: Base-Base interactions energy: -820.860 where: short stacking energy: -340.333 Base-Backbone interact. energy: -1.155 local terms energy: -390.159460 where: bonds (distance) C4'-P energy: -67.762 bonds (distance) P-C4' energy: -80.628 flat angles C4'-P-C4' energy: -86.281 flat angles P-C4'-P energy: -53.010 tors. eta vs tors. theta energy: -102.477 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1084.525404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.525404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.381423 (E_RNA) where: Base-Base interactions energy: -744.210 where: short stacking energy: -317.329 Base-Backbone interact. energy: -3.070 local terms energy: -340.101438 where: bonds (distance) C4'-P energy: -69.408 bonds (distance) P-C4' energy: -62.107 flat angles C4'-P-C4' energy: -70.110 flat angles P-C4'-P energy: -55.177 tors. eta vs tors. theta energy: -83.299 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1010.978705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.978705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.617333 (E_RNA) where: Base-Base interactions energy: -661.301 where: short stacking energy: -291.952 Base-Backbone interact. energy: 0.213 local terms energy: -351.529397 where: bonds (distance) C4'-P energy: -69.857 bonds (distance) P-C4' energy: -70.087 flat angles C4'-P-C4' energy: -73.597 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -90.062 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -994.149413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.149413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.803197 (E_RNA) where: Base-Base interactions energy: -643.640 where: short stacking energy: -274.979 Base-Backbone interact. energy: 0.795 local terms energy: -352.958118 where: bonds (distance) C4'-P energy: -84.537 bonds (distance) P-C4' energy: -70.857 flat angles C4'-P-C4' energy: -70.433 flat angles P-C4'-P energy: -46.720 tors. eta vs tors. theta energy: -80.412 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: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -953.808303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.808303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.276429 (E_RNA) where: Base-Base interactions energy: -630.185 where: short stacking energy: -268.003 Base-Backbone interact. energy: 2.684 local terms energy: -328.775446 where: bonds (distance) C4'-P energy: -59.135 bonds (distance) P-C4' energy: -76.216 flat angles C4'-P-C4' energy: -72.385 flat angles P-C4'-P energy: -52.186 tors. eta vs tors. theta energy: -68.854 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -908.012680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.012680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.298472 (E_RNA) where: Base-Base interactions energy: -597.697 where: short stacking energy: -252.411 Base-Backbone interact. energy: 3.209 local terms energy: -314.810880 where: bonds (distance) C4'-P energy: -68.184 bonds (distance) P-C4' energy: -70.986 flat angles C4'-P-C4' energy: -72.786 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -57.534 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: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1529.016408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.016408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.857213 (E_RNA) where: Base-Base interactions energy: -1068.533 where: short stacking energy: -430.765 Base-Backbone interact. energy: -3.578 local terms energy: -465.745824 where: bonds (distance) C4'-P energy: -82.168 bonds (distance) P-C4' energy: -87.111 flat angles C4'-P-C4' energy: -103.407 flat angles P-C4'-P energy: -62.505 tors. eta vs tors. theta energy: -130.555 Dist. restrs. and SS energy: 8.841 (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: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1501.995385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.995385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.546263 (E_RNA) where: Base-Base interactions energy: -1011.429 where: short stacking energy: -450.325 Base-Backbone interact. energy: -1.267 local terms energy: -492.849966 where: bonds (distance) C4'-P energy: -84.351 bonds (distance) P-C4' energy: -95.732 flat angles C4'-P-C4' energy: -96.093 flat angles P-C4'-P energy: -70.724 tors. eta vs tors. theta energy: -145.950 Dist. restrs. and SS energy: 3.551 (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: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1385.643747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.643747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.504693 (E_RNA) where: Base-Base interactions energy: -951.301 where: short stacking energy: -407.496 Base-Backbone interact. energy: -2.753 local terms energy: -432.450787 where: bonds (distance) C4'-P energy: -81.837 bonds (distance) P-C4' energy: -81.299 flat angles C4'-P-C4' energy: -89.518 flat angles P-C4'-P energy: -51.557 tors. eta vs tors. theta energy: -128.241 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: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1367.008419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.008419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.246635 (E_RNA) where: Base-Base interactions energy: -941.429 where: short stacking energy: -400.482 Base-Backbone interact. energy: -0.535 local terms energy: -429.282987 where: bonds (distance) C4'-P energy: -71.525 bonds (distance) P-C4' energy: -84.692 flat angles C4'-P-C4' energy: -95.046 flat angles P-C4'-P energy: -58.435 tors. eta vs tors. theta energy: -119.585 Dist. restrs. and SS energy: 4.238 (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: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1192.832082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.832082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.420401 (E_RNA) where: Base-Base interactions energy: -792.897 where: short stacking energy: -350.028 Base-Backbone interact. energy: -1.543 local terms energy: -400.980464 where: bonds (distance) C4'-P energy: -72.171 bonds (distance) P-C4' energy: -73.425 flat angles C4'-P-C4' energy: -88.249 flat angles P-C4'-P energy: -59.705 tors. eta vs tors. theta energy: -107.430 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1073.490425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.490425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.782913 (E_RNA) where: Base-Base interactions energy: -715.576 where: short stacking energy: -311.567 Base-Backbone interact. energy: 1.676 local terms energy: -361.883004 where: bonds (distance) C4'-P energy: -72.501 bonds (distance) P-C4' energy: -72.158 flat angles C4'-P-C4' energy: -85.685 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -88.194 Dist. restrs. and SS energy: 2.292 (S_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: 252 Temperature: 1.200000 Total energy: -1030.777572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.777572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.406537 (E_RNA) where: Base-Base interactions energy: -680.353 where: short stacking energy: -312.763 Base-Backbone interact. energy: -1.968 local terms energy: -354.086343 where: bonds (distance) C4'-P energy: -72.563 bonds (distance) P-C4' energy: -61.011 flat angles C4'-P-C4' energy: -82.817 flat angles P-C4'-P energy: -57.144 tors. eta vs tors. theta energy: -80.552 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: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -972.898799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.898799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.970145 (E_RNA) where: Base-Base interactions energy: -620.885 where: short stacking energy: -271.755 Base-Backbone interact. energy: 1.544 local terms energy: -355.629108 where: bonds (distance) C4'-P energy: -72.812 bonds (distance) P-C4' energy: -71.974 flat angles C4'-P-C4' energy: -82.834 flat angles P-C4'-P energy: -60.328 tors. eta vs tors. theta energy: -67.681 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: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -957.479094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.479094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.568813 (E_RNA) where: Base-Base interactions energy: -620.553 where: short stacking energy: -263.557 Base-Backbone interact. energy: -2.416 local terms energy: -336.599441 where: bonds (distance) C4'-P energy: -74.883 bonds (distance) P-C4' energy: -70.075 flat angles C4'-P-C4' energy: -77.490 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -69.215 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -891.340303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.340303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.440087 (E_RNA) where: Base-Base interactions energy: -602.657 where: short stacking energy: -249.608 Base-Backbone interact. energy: 1.060 local terms energy: -291.842986 where: bonds (distance) C4'-P energy: -59.667 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -64.734 flat angles P-C4'-P energy: -44.520 tors. eta vs tors. theta energy: -65.675 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: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1513.932068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.932068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.218498 (E_RNA) where: Base-Base interactions energy: -1051.839 where: short stacking energy: -432.618 Base-Backbone interact. energy: -1.465 local terms energy: -469.914153 where: bonds (distance) C4'-P energy: -84.279 bonds (distance) P-C4' energy: -83.339 flat angles C4'-P-C4' energy: -97.984 flat angles P-C4'-P energy: -68.723 tors. eta vs tors. theta energy: -135.589 Dist. restrs. and SS energy: 9.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1511.208859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.208859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.457277 (E_RNA) where: Base-Base interactions energy: -1029.107 where: short stacking energy: -431.838 Base-Backbone interact. energy: -1.066 local terms energy: -487.284516 where: bonds (distance) C4'-P energy: -86.623 bonds (distance) P-C4' energy: -87.280 flat angles C4'-P-C4' energy: -104.910 flat angles P-C4'-P energy: -66.971 tors. eta vs tors. theta energy: -141.502 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1366.887587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.887587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.623216 (E_RNA) where: Base-Base interactions energy: -910.290 where: short stacking energy: -389.577 Base-Backbone interact. energy: -3.129 local terms energy: -454.203830 where: bonds (distance) C4'-P energy: -85.981 bonds (distance) P-C4' energy: -95.372 flat angles C4'-P-C4' energy: -92.763 flat angles P-C4'-P energy: -63.813 tors. eta vs tors. theta energy: -116.276 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: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1407.445241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.445241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.968396 (E_RNA) where: Base-Base interactions energy: -955.534 where: short stacking energy: -402.928 Base-Backbone interact. energy: -0.967 local terms energy: -455.468101 where: bonds (distance) C4'-P energy: -85.794 bonds (distance) P-C4' energy: -77.224 flat angles C4'-P-C4' energy: -102.358 flat angles P-C4'-P energy: -62.617 tors. eta vs tors. theta energy: -127.475 Dist. restrs. and SS energy: 4.523 (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: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1205.057275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.057275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.218992 (E_RNA) where: Base-Base interactions energy: -804.254 where: short stacking energy: -356.337 Base-Backbone interact. energy: -2.284 local terms energy: -400.681375 where: bonds (distance) C4'-P energy: -70.033 bonds (distance) P-C4' energy: -79.130 flat angles C4'-P-C4' energy: -86.212 flat angles P-C4'-P energy: -61.031 tors. eta vs tors. theta energy: -104.275 Dist. restrs. and SS energy: 2.162 (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: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1082.576242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.576242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.926869 (E_RNA) where: Base-Base interactions energy: -703.943 where: short stacking energy: -316.403 Base-Backbone interact. energy: -0.188 local terms energy: -380.795267 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -87.496 flat angles C4'-P-C4' energy: -96.314 flat angles P-C4'-P energy: -61.285 tors. eta vs tors. theta energy: -87.307 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1007.266689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.266689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.608350 (E_RNA) where: Base-Base interactions energy: -662.863 where: short stacking energy: -289.417 Base-Backbone interact. energy: -1.030 local terms energy: -345.715274 where: bonds (distance) C4'-P energy: -66.165 bonds (distance) P-C4' energy: -73.997 flat angles C4'-P-C4' energy: -83.537 flat angles P-C4'-P energy: -56.347 tors. eta vs tors. theta energy: -65.668 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -980.095860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.095860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.024012 (E_RNA) where: Base-Base interactions energy: -617.735 where: short stacking energy: -273.316 Base-Backbone interact. energy: -1.671 local terms energy: -362.618092 where: bonds (distance) C4'-P energy: -76.396 bonds (distance) P-C4' energy: -77.030 flat angles C4'-P-C4' energy: -86.505 flat angles P-C4'-P energy: -47.688 tors. eta vs tors. theta energy: -74.999 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -916.067210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.067210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.747177 (E_RNA) where: Base-Base interactions energy: -600.242 where: short stacking energy: -271.337 Base-Backbone interact. energy: 6.218 local terms energy: -323.722736 where: bonds (distance) C4'-P energy: -79.015 bonds (distance) P-C4' energy: -76.082 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -51.033 tors. eta vs tors. theta energy: -57.956 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: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -930.439296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.439296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.681519 (E_RNA) where: Base-Base interactions energy: -610.998 where: short stacking energy: -277.175 Base-Backbone interact. energy: -2.424 local terms energy: -318.258647 where: bonds (distance) C4'-P energy: -62.926 bonds (distance) P-C4' energy: -75.515 flat angles C4'-P-C4' energy: -71.533 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -71.284 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1540.730575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.730575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.554935 (E_RNA) where: Base-Base interactions energy: -1071.246 where: short stacking energy: -459.308 Base-Backbone interact. energy: -3.387 local terms energy: -471.922279 where: bonds (distance) C4'-P energy: -86.657 bonds (distance) P-C4' energy: -81.998 flat angles C4'-P-C4' energy: -97.678 flat angles P-C4'-P energy: -67.399 tors. eta vs tors. theta energy: -138.191 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1469.842744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.842744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.601987 (E_RNA) where: Base-Base interactions energy: -1029.369 where: short stacking energy: -418.691 Base-Backbone interact. energy: -1.578 local terms energy: -448.654915 where: bonds (distance) C4'-P energy: -84.736 bonds (distance) P-C4' energy: -85.040 flat angles C4'-P-C4' energy: -104.245 flat angles P-C4'-P energy: -52.506 tors. eta vs tors. theta energy: -122.128 Dist. restrs. and SS energy: 9.759 (S_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: 254 Temperature: 1.000000 Total energy: -1423.715804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.715804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.075589 (E_RNA) where: Base-Base interactions energy: -977.307 where: short stacking energy: -405.806 Base-Backbone interact. energy: 0.285 local terms energy: -452.054267 where: bonds (distance) C4'-P energy: -80.357 bonds (distance) P-C4' energy: -84.006 flat angles C4'-P-C4' energy: -99.632 flat angles P-C4'-P energy: -61.036 tors. eta vs tors. theta energy: -127.023 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1356.358849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.358849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.454179 (E_RNA) where: Base-Base interactions energy: -912.377 where: short stacking energy: -397.050 Base-Backbone interact. energy: -2.442 local terms energy: -442.634898 where: bonds (distance) C4'-P energy: -82.348 bonds (distance) P-C4' energy: -73.337 flat angles C4'-P-C4' energy: -92.731 flat angles P-C4'-P energy: -64.629 tors. eta vs tors. theta energy: -129.589 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: 254 Temperature: 1.100000 Total energy: -1136.344012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.344012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.604180 (E_RNA) where: Base-Base interactions energy: -746.029 where: short stacking energy: -329.727 Base-Backbone interact. energy: -1.478 local terms energy: -391.097113 where: bonds (distance) C4'-P energy: -80.130 bonds (distance) P-C4' energy: -74.943 flat angles C4'-P-C4' energy: -90.834 flat angles P-C4'-P energy: -55.072 tors. eta vs tors. theta energy: -90.119 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1097.306293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.306293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.643828 (E_RNA) where: Base-Base interactions energy: -715.190 where: short stacking energy: -316.891 Base-Backbone interact. energy: 1.962 local terms energy: -386.416066 where: bonds (distance) C4'-P energy: -74.273 bonds (distance) P-C4' energy: -86.301 flat angles C4'-P-C4' energy: -85.584 flat angles P-C4'-P energy: -52.640 tors. eta vs tors. theta energy: -87.618 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: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -994.015464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.015464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.318758 (E_RNA) where: Base-Base interactions energy: -641.509 where: short stacking energy: -284.064 Base-Backbone interact. energy: -0.028 local terms energy: -353.781247 where: bonds (distance) C4'-P energy: -64.326 bonds (distance) P-C4' energy: -76.637 flat angles C4'-P-C4' energy: -77.141 flat angles P-C4'-P energy: -56.265 tors. eta vs tors. theta energy: -79.411 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: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -970.774233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.774233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.863768 (E_RNA) where: Base-Base interactions energy: -654.122 where: short stacking energy: -288.357 Base-Backbone interact. energy: -0.776 local terms energy: -316.965062 where: bonds (distance) C4'-P energy: -67.194 bonds (distance) P-C4' energy: -67.996 flat angles C4'-P-C4' energy: -82.017 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -68.978 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -940.469829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.469829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.379141 (E_RNA) where: Base-Base interactions energy: -599.144 where: short stacking energy: -280.541 Base-Backbone interact. energy: -0.303 local terms energy: -343.932317 where: bonds (distance) C4'-P energy: -64.010 bonds (distance) P-C4' energy: -74.877 flat angles C4'-P-C4' energy: -88.625 flat angles P-C4'-P energy: -43.944 tors. eta vs tors. theta energy: -72.477 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: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -868.311783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.311783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.064671 (E_RNA) where: Base-Base interactions energy: -579.929 where: short stacking energy: -246.301 Base-Backbone interact. energy: -0.464 local terms energy: -291.671769 where: bonds (distance) C4'-P energy: -69.612 bonds (distance) P-C4' energy: -63.181 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -42.980 tors. eta vs tors. theta energy: -49.735 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: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1556.514844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.514844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.840631 (E_RNA) where: Base-Base interactions energy: -1068.625 where: short stacking energy: -450.078 Base-Backbone interact. energy: -3.499 local terms energy: -489.716895 where: bonds (distance) C4'-P energy: -83.230 bonds (distance) P-C4' energy: -88.918 flat angles C4'-P-C4' energy: -103.966 flat angles P-C4'-P energy: -68.891 tors. eta vs tors. theta energy: -144.712 Dist. restrs. and SS energy: 5.326 (S_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: 255 Temperature: 0.950000 Total energy: -1450.617116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.617116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.908232 (E_RNA) where: Base-Base interactions energy: -1007.872 where: short stacking energy: -423.129 Base-Backbone interact. energy: -1.738 local terms energy: -446.298312 where: bonds (distance) C4'-P energy: -86.408 bonds (distance) P-C4' energy: -78.400 flat angles C4'-P-C4' energy: -86.441 flat angles P-C4'-P energy: -58.312 tors. eta vs tors. theta energy: -136.738 Dist. restrs. and SS energy: 5.291 (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: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1413.924957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.924957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.817993 (E_RNA) where: Base-Base interactions energy: -972.897 where: short stacking energy: -416.250 Base-Backbone interact. energy: 0.654 local terms energy: -447.575291 where: bonds (distance) C4'-P energy: -79.275 bonds (distance) P-C4' energy: -88.362 flat angles C4'-P-C4' energy: -97.261 flat angles P-C4'-P energy: -55.754 tors. eta vs tors. theta energy: -126.923 Dist. restrs. and SS energy: 5.893 (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: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1319.632780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.632780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.112175 (E_RNA) where: Base-Base interactions energy: -890.968 where: short stacking energy: -376.885 Base-Backbone interact. energy: 3.151 local terms energy: -432.295094 where: bonds (distance) C4'-P energy: -77.790 bonds (distance) P-C4' energy: -80.557 flat angles C4'-P-C4' energy: -88.375 flat angles P-C4'-P energy: -63.417 tors. eta vs tors. theta energy: -122.156 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: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1159.295375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.295375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.165157 (E_RNA) where: Base-Base interactions energy: -750.012 where: short stacking energy: -333.163 Base-Backbone interact. energy: -1.166 local terms energy: -412.986688 where: bonds (distance) C4'-P energy: -89.561 bonds (distance) P-C4' energy: -85.303 flat angles C4'-P-C4' energy: -86.828 flat angles P-C4'-P energy: -50.344 tors. eta vs tors. theta energy: -100.952 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1076.271623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.271623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.351234 (E_RNA) where: Base-Base interactions energy: -708.598 where: short stacking energy: -290.913 Base-Backbone interact. energy: -1.912 local terms energy: -367.840750 where: bonds (distance) C4'-P energy: -70.697 bonds (distance) P-C4' energy: -87.948 flat angles C4'-P-C4' energy: -81.838 flat angles P-C4'-P energy: -55.578 tors. eta vs tors. theta energy: -71.779 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1004.036831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.036831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.547609 (E_RNA) where: Base-Base interactions energy: -636.527 where: short stacking energy: -287.663 Base-Backbone interact. energy: 1.008 local terms energy: -369.028567 where: bonds (distance) C4'-P energy: -62.798 bonds (distance) P-C4' energy: -81.689 flat angles C4'-P-C4' energy: -90.662 flat angles P-C4'-P energy: -52.222 tors. eta vs tors. theta energy: -81.658 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -958.795153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.795153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.839780 (E_RNA) where: Base-Base interactions energy: -637.113 where: short stacking energy: -286.086 Base-Backbone interact. energy: 1.316 local terms energy: -324.043267 where: bonds (distance) C4'-P energy: -73.618 bonds (distance) P-C4' energy: -63.913 flat angles C4'-P-C4' energy: -76.632 flat angles P-C4'-P energy: -48.974 tors. eta vs tors. theta energy: -60.906 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -914.153328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.153328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.522625 (E_RNA) where: Base-Base interactions energy: -580.917 where: short stacking energy: -244.777 Base-Backbone interact. energy: -1.375 local terms energy: -336.230796 where: bonds (distance) C4'-P energy: -73.131 bonds (distance) P-C4' energy: -80.690 flat angles C4'-P-C4' energy: -73.743 flat angles P-C4'-P energy: -47.062 tors. eta vs tors. theta energy: -61.604 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -875.285735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.285735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.990346 (E_RNA) where: Base-Base interactions energy: -556.704 where: short stacking energy: -250.309 Base-Backbone interact. energy: -1.771 local terms energy: -319.515787 where: bonds (distance) C4'-P energy: -70.906 bonds (distance) P-C4' energy: -73.563 flat angles C4'-P-C4' energy: -71.569 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -66.642 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: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1537.467408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.467408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.527990 (E_RNA) where: Base-Base interactions energy: -1051.909 where: short stacking energy: -441.288 Base-Backbone interact. energy: -2.387 local terms energy: -488.231941 where: bonds (distance) C4'-P energy: -86.370 bonds (distance) P-C4' energy: -90.876 flat angles C4'-P-C4' energy: -99.365 flat angles P-C4'-P energy: -64.671 tors. eta vs tors. theta energy: -146.949 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1472.810483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.810483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.113513 (E_RNA) where: Base-Base interactions energy: -1016.951 where: short stacking energy: -425.949 Base-Backbone interact. energy: -1.108 local terms energy: -461.054795 where: bonds (distance) C4'-P energy: -82.571 bonds (distance) P-C4' energy: -89.963 flat angles C4'-P-C4' energy: -93.547 flat angles P-C4'-P energy: -64.563 tors. eta vs tors. theta energy: -130.411 Dist. restrs. and SS energy: 6.303 (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: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1441.800278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.800278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.086036 (E_RNA) where: Base-Base interactions energy: -986.334 where: short stacking energy: -416.640 Base-Backbone interact. energy: -0.450 local terms energy: -460.302311 where: bonds (distance) C4'-P energy: -77.781 bonds (distance) P-C4' energy: -81.828 flat angles C4'-P-C4' energy: -102.296 flat angles P-C4'-P energy: -66.092 tors. eta vs tors. theta energy: -132.305 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: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1330.976016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.976016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.907384 (E_RNA) where: Base-Base interactions energy: -913.444 where: short stacking energy: -381.827 Base-Backbone interact. energy: 1.527 local terms energy: -419.990596 where: bonds (distance) C4'-P energy: -77.922 bonds (distance) P-C4' energy: -76.965 flat angles C4'-P-C4' energy: -91.773 flat angles P-C4'-P energy: -53.017 tors. eta vs tors. theta energy: -120.314 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1208.178603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.178603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.108219 (E_RNA) where: Base-Base interactions energy: -821.996 where: short stacking energy: -345.430 Base-Backbone interact. energy: -1.753 local terms energy: -386.359303 where: bonds (distance) C4'-P energy: -69.348 bonds (distance) P-C4' energy: -73.954 flat angles C4'-P-C4' energy: -80.959 flat angles P-C4'-P energy: -63.358 tors. eta vs tors. theta energy: -98.740 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1066.647009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.647009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.737771 (E_RNA) where: Base-Base interactions energy: -685.718 where: short stacking energy: -293.140 Base-Backbone interact. energy: -2.007 local terms energy: -382.013146 where: bonds (distance) C4'-P energy: -77.145 bonds (distance) P-C4' energy: -75.413 flat angles C4'-P-C4' energy: -90.573 flat angles P-C4'-P energy: -51.086 tors. eta vs tors. theta energy: -87.796 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1035.367870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.367870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.928386 (E_RNA) where: Base-Base interactions energy: -666.510 where: short stacking energy: -308.932 Base-Backbone interact. energy: 0.219 local terms energy: -370.637846 where: bonds (distance) C4'-P energy: -74.637 bonds (distance) P-C4' energy: -77.913 flat angles C4'-P-C4' energy: -93.464 flat angles P-C4'-P energy: -50.256 tors. eta vs tors. theta energy: -74.369 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: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -959.534446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.534446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.081865 (E_RNA) where: Base-Base interactions energy: -612.041 where: short stacking energy: -284.596 Base-Backbone interact. energy: -2.000 local terms energy: -347.040549 where: bonds (distance) C4'-P energy: -76.046 bonds (distance) P-C4' energy: -75.665 flat angles C4'-P-C4' energy: -70.879 flat angles P-C4'-P energy: -56.621 tors. eta vs tors. theta energy: -67.829 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -929.215190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.215190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.343477 (E_RNA) where: Base-Base interactions energy: -592.145 where: short stacking energy: -254.145 Base-Backbone interact. energy: -1.584 local terms energy: -337.613987 where: bonds (distance) C4'-P energy: -66.750 bonds (distance) P-C4' energy: -86.826 flat angles C4'-P-C4' energy: -74.365 flat angles P-C4'-P energy: -48.222 tors. eta vs tors. theta energy: -61.451 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -914.762491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.762491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.279560 (E_RNA) where: Base-Base interactions energy: -617.256 where: short stacking energy: -263.159 Base-Backbone interact. energy: -1.136 local terms energy: -299.887479 where: bonds (distance) C4'-P energy: -58.857 bonds (distance) P-C4' energy: -68.090 flat angles C4'-P-C4' energy: -60.811 flat angles P-C4'-P energy: -48.282 tors. eta vs tors. theta energy: -63.847 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1548.435228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.435228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.121331 (E_RNA) where: Base-Base interactions energy: -1068.827 where: short stacking energy: -457.748 Base-Backbone interact. energy: -1.355 local terms energy: -483.939528 where: bonds (distance) C4'-P energy: -86.974 bonds (distance) P-C4' energy: -85.309 flat angles C4'-P-C4' energy: -98.701 flat angles P-C4'-P energy: -63.941 tors. eta vs tors. theta energy: -149.014 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1493.337358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.337358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.275914 (E_RNA) where: Base-Base interactions energy: -1008.796 where: short stacking energy: -425.502 Base-Backbone interact. energy: 2.088 local terms energy: -492.567623 where: bonds (distance) C4'-P energy: -96.898 bonds (distance) P-C4' energy: -87.647 flat angles C4'-P-C4' energy: -99.870 flat angles P-C4'-P energy: -70.797 tors. eta vs tors. theta energy: -137.356 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1413.721145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.721145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.689915 (E_RNA) where: Base-Base interactions energy: -970.284 where: short stacking energy: -416.363 Base-Backbone interact. energy: 2.164 local terms energy: -449.570217 where: bonds (distance) C4'-P energy: -82.047 bonds (distance) P-C4' energy: -77.865 flat angles C4'-P-C4' energy: -90.481 flat angles P-C4'-P energy: -65.607 tors. eta vs tors. theta energy: -133.570 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1329.173304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.173304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.601278 (E_RNA) where: Base-Base interactions energy: -907.600 where: short stacking energy: -405.024 Base-Backbone interact. energy: -1.100 local terms energy: -421.900423 where: bonds (distance) C4'-P energy: -79.868 bonds (distance) P-C4' energy: -71.638 flat angles C4'-P-C4' energy: -93.079 flat angles P-C4'-P energy: -53.701 tors. eta vs tors. theta energy: -123.615 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: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1174.118543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.118543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.041556 (E_RNA) where: Base-Base interactions energy: -766.672 where: short stacking energy: -359.322 Base-Backbone interact. energy: -0.411 local terms energy: -412.959371 where: bonds (distance) C4'-P energy: -76.979 bonds (distance) P-C4' energy: -79.875 flat angles C4'-P-C4' energy: -91.564 flat angles P-C4'-P energy: -57.025 tors. eta vs tors. theta energy: -107.517 Dist. restrs. and SS energy: 5.923 (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: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1042.337554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.337554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.700035 (E_RNA) where: Base-Base interactions energy: -672.471 where: short stacking energy: -293.525 Base-Backbone interact. energy: 3.501 local terms energy: -377.729988 where: bonds (distance) C4'-P energy: -78.799 bonds (distance) P-C4' energy: -76.955 flat angles C4'-P-C4' energy: -83.753 flat angles P-C4'-P energy: -54.488 tors. eta vs tors. theta energy: -83.734 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1014.959334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.959334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.355696 (E_RNA) where: Base-Base interactions energy: -660.908 where: short stacking energy: -305.442 Base-Backbone interact. energy: 0.287 local terms energy: -354.734560 where: bonds (distance) C4'-P energy: -67.077 bonds (distance) P-C4' energy: -63.680 flat angles C4'-P-C4' energy: -82.255 flat angles P-C4'-P energy: -59.000 tors. eta vs tors. theta energy: -82.723 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: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -968.618885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.618885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.328734 (E_RNA) where: Base-Base interactions energy: -620.508 where: short stacking energy: -268.146 Base-Backbone interact. energy: -1.318 local terms energy: -349.502251 where: bonds (distance) C4'-P energy: -76.805 bonds (distance) P-C4' energy: -78.894 flat angles C4'-P-C4' energy: -77.443 flat angles P-C4'-P energy: -46.487 tors. eta vs tors. theta energy: -69.873 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -933.859972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.859972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.967588 (E_RNA) where: Base-Base interactions energy: -602.997 where: short stacking energy: -275.656 Base-Backbone interact. energy: -0.442 local terms energy: -334.528712 where: bonds (distance) C4'-P energy: -73.540 bonds (distance) P-C4' energy: -83.000 flat angles C4'-P-C4' energy: -72.171 flat angles P-C4'-P energy: -38.123 tors. eta vs tors. theta energy: -67.695 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -894.260323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.260323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.752771 (E_RNA) where: Base-Base interactions energy: -562.750 where: short stacking energy: -264.035 Base-Backbone interact. energy: 2.965 local terms energy: -336.967543 where: bonds (distance) C4'-P energy: -61.428 bonds (distance) P-C4' energy: -79.583 flat angles C4'-P-C4' energy: -79.331 flat angles P-C4'-P energy: -53.198 tors. eta vs tors. theta energy: -63.427 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1545.872325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.872325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.706600 (E_RNA) where: Base-Base interactions energy: -1071.846 where: short stacking energy: -453.909 Base-Backbone interact. energy: -1.713 local terms energy: -476.148173 where: bonds (distance) C4'-P energy: -76.558 bonds (distance) P-C4' energy: -88.614 flat angles C4'-P-C4' energy: -100.836 flat angles P-C4'-P energy: -63.889 tors. eta vs tors. theta energy: -146.250 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1458.082965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.082965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.898629 (E_RNA) where: Base-Base interactions energy: -1007.769 where: short stacking energy: -417.903 Base-Backbone interact. energy: -1.802 local terms energy: -455.328141 where: bonds (distance) C4'-P energy: -76.318 bonds (distance) P-C4' energy: -91.548 flat angles C4'-P-C4' energy: -99.445 flat angles P-C4'-P energy: -60.355 tors. eta vs tors. theta energy: -127.662 Dist. restrs. and SS energy: 6.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1342.772302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.772302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.474308 (E_RNA) where: Base-Base interactions energy: -905.075 where: short stacking energy: -408.720 Base-Backbone interact. energy: -1.151 local terms energy: -437.248309 where: bonds (distance) C4'-P energy: -82.602 bonds (distance) P-C4' energy: -79.488 flat angles C4'-P-C4' energy: -87.843 flat angles P-C4'-P energy: -63.402 tors. eta vs tors. theta energy: -123.913 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1396.538712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.538712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.926116 (E_RNA) where: Base-Base interactions energy: -951.006 where: short stacking energy: -393.640 Base-Backbone interact. energy: -0.945 local terms energy: -451.975113 where: bonds (distance) C4'-P energy: -81.726 bonds (distance) P-C4' energy: -89.236 flat angles C4'-P-C4' energy: -93.300 flat angles P-C4'-P energy: -67.287 tors. eta vs tors. theta energy: -120.425 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1217.601084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.601084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.187386 (E_RNA) where: Base-Base interactions energy: -824.074 where: short stacking energy: -353.906 Base-Backbone interact. energy: -1.940 local terms energy: -395.173015 where: bonds (distance) C4'-P energy: -73.488 bonds (distance) P-C4' energy: -78.715 flat angles C4'-P-C4' energy: -89.922 flat angles P-C4'-P energy: -56.115 tors. eta vs tors. theta energy: -96.933 Dist. restrs. and SS energy: 3.586 (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: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1061.609104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.609104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.179169 (E_RNA) where: Base-Base interactions energy: -684.906 where: short stacking energy: -319.862 Base-Backbone interact. energy: -3.040 local terms energy: -376.232822 where: bonds (distance) C4'-P energy: -77.128 bonds (distance) P-C4' energy: -75.217 flat angles C4'-P-C4' energy: -81.754 flat angles P-C4'-P energy: -58.596 tors. eta vs tors. theta energy: -83.537 Dist. restrs. and SS energy: 2.570 (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: 258 Temperature: 1.200000 Total energy: -1019.000282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.000282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.119256 (E_RNA) where: Base-Base interactions energy: -670.409 where: short stacking energy: -297.048 Base-Backbone interact. energy: 1.634 local terms energy: -351.344650 where: bonds (distance) C4'-P energy: -70.561 bonds (distance) P-C4' energy: -79.877 flat angles C4'-P-C4' energy: -80.824 flat angles P-C4'-P energy: -44.612 tors. eta vs tors. theta energy: -75.470 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1004.779859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.779859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.857919 (E_RNA) where: Base-Base interactions energy: -643.123 where: short stacking energy: -284.251 Base-Backbone interact. energy: -1.569 local terms energy: -363.165797 where: bonds (distance) C4'-P energy: -71.256 bonds (distance) P-C4' energy: -77.588 flat angles C4'-P-C4' energy: -80.346 flat angles P-C4'-P energy: -55.357 tors. eta vs tors. theta energy: -78.620 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -926.662627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.662627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.700029 (E_RNA) where: Base-Base interactions energy: -606.351 where: short stacking energy: -280.350 Base-Backbone interact. energy: -0.904 local terms energy: -323.445762 where: bonds (distance) C4'-P energy: -73.791 bonds (distance) P-C4' energy: -68.448 flat angles C4'-P-C4' energy: -65.064 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -75.920 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -926.523166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.523166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.771257 (E_RNA) where: Base-Base interactions energy: -611.880 where: short stacking energy: -272.775 Base-Backbone interact. energy: 1.411 local terms energy: -318.302460 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -71.750 flat angles C4'-P-C4' energy: -83.713 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -67.728 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1549.544681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.544681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.270060 (E_RNA) where: Base-Base interactions energy: -1060.892 where: short stacking energy: -448.108 Base-Backbone interact. energy: -0.334 local terms energy: -495.044787 where: bonds (distance) C4'-P energy: -94.983 bonds (distance) P-C4' energy: -90.412 flat angles C4'-P-C4' energy: -102.312 flat angles P-C4'-P energy: -60.753 tors. eta vs tors. theta energy: -146.585 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1462.667479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.667479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.782504 (E_RNA) where: Base-Base interactions energy: -1005.612 where: short stacking energy: -411.795 Base-Backbone interact. energy: -1.052 local terms energy: -462.118003 where: bonds (distance) C4'-P energy: -84.648 bonds (distance) P-C4' energy: -80.557 flat angles C4'-P-C4' energy: -97.419 flat angles P-C4'-P energy: -72.482 tors. eta vs tors. theta energy: -127.013 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1342.628650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.628650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.294969 (E_RNA) where: Base-Base interactions energy: -896.861 where: short stacking energy: -400.774 Base-Backbone interact. energy: -3.453 local terms energy: -442.981046 where: bonds (distance) C4'-P energy: -76.357 bonds (distance) P-C4' energy: -82.137 flat angles C4'-P-C4' energy: -92.254 flat angles P-C4'-P energy: -65.362 tors. eta vs tors. theta energy: -126.870 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: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1379.643162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.643162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.893601 (E_RNA) where: Base-Base interactions energy: -951.334 where: short stacking energy: -385.532 Base-Backbone interact. energy: -0.368 local terms energy: -438.191374 where: bonds (distance) C4'-P energy: -85.878 bonds (distance) P-C4' energy: -79.256 flat angles C4'-P-C4' energy: -90.653 flat angles P-C4'-P energy: -60.364 tors. eta vs tors. theta energy: -122.040 Dist. restrs. and SS energy: 10.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1159.917856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.917856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.305337 (E_RNA) where: Base-Base interactions energy: -747.106 where: short stacking energy: -341.898 Base-Backbone interact. energy: 1.649 local terms energy: -416.848637 where: bonds (distance) C4'-P energy: -73.439 bonds (distance) P-C4' energy: -80.777 flat angles C4'-P-C4' energy: -92.977 flat angles P-C4'-P energy: -62.979 tors. eta vs tors. theta energy: -106.677 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1075.367998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.367998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.117213 (E_RNA) where: Base-Base interactions energy: -714.318 where: short stacking energy: -325.830 Base-Backbone interact. energy: -0.564 local terms energy: -362.234363 where: bonds (distance) C4'-P energy: -62.114 bonds (distance) P-C4' energy: -79.533 flat angles C4'-P-C4' energy: -79.442 flat angles P-C4'-P energy: -51.792 tors. eta vs tors. theta energy: -89.353 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: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1022.957222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.957222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.413564 (E_RNA) where: Base-Base interactions energy: -667.949 where: short stacking energy: -306.310 Base-Backbone interact. energy: 0.049 local terms energy: -359.512847 where: bonds (distance) C4'-P energy: -74.804 bonds (distance) P-C4' energy: -73.014 flat angles C4'-P-C4' energy: -75.602 flat angles P-C4'-P energy: -49.616 tors. eta vs tors. theta energy: -86.477 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -958.944087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.944087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.458970 (E_RNA) where: Base-Base interactions energy: -636.532 where: short stacking energy: -271.771 Base-Backbone interact. energy: 9.493 local terms energy: -334.419219 where: bonds (distance) C4'-P energy: -69.630 bonds (distance) P-C4' energy: -66.326 flat angles C4'-P-C4' energy: -80.514 flat angles P-C4'-P energy: -49.033 tors. eta vs tors. theta energy: -68.916 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -921.485151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.485151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.030915 (E_RNA) where: Base-Base interactions energy: -606.282 where: short stacking energy: -270.193 Base-Backbone interact. energy: -1.428 local terms energy: -319.320703 where: bonds (distance) C4'-P energy: -65.436 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -86.692 flat angles P-C4'-P energy: -45.127 tors. eta vs tors. theta energy: -62.152 Dist. restrs. and SS energy: 5.546 (S_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: 259 Temperature: 1.350000 Total energy: -888.803612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.803612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.711418 (E_RNA) where: Base-Base interactions energy: -592.922 where: short stacking energy: -240.601 Base-Backbone interact. energy: 2.701 local terms energy: -302.489883 where: bonds (distance) C4'-P energy: -65.593 bonds (distance) P-C4' energy: -66.183 flat angles C4'-P-C4' energy: -66.020 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -60.917 Dist. restrs. and SS energy: 3.908 (S_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: 260 Temperature: 0.900000 Total energy: -1549.829691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.829691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.859108 (E_RNA) where: Base-Base interactions energy: -1089.561 where: short stacking energy: -451.651 Base-Backbone interact. energy: -1.879 local terms energy: -461.419067 where: bonds (distance) C4'-P energy: -80.950 bonds (distance) P-C4' energy: -67.156 flat angles C4'-P-C4' energy: -99.779 flat angles P-C4'-P energy: -65.027 tors. eta vs tors. theta energy: -148.508 Dist. restrs. and SS energy: 3.029 (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: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1475.597777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.597777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.703357 (E_RNA) where: Base-Base interactions energy: -1031.359 where: short stacking energy: -420.174 Base-Backbone interact. energy: -1.398 local terms energy: -448.946507 where: bonds (distance) C4'-P energy: -78.391 bonds (distance) P-C4' energy: -83.664 flat angles C4'-P-C4' energy: -89.938 flat angles P-C4'-P energy: -68.047 tors. eta vs tors. theta energy: -128.907 Dist. restrs. and SS energy: 6.106 (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: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1407.541704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.541704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.054623 (E_RNA) where: Base-Base interactions energy: -971.433 where: short stacking energy: -415.881 Base-Backbone interact. energy: -1.340 local terms energy: -444.282406 where: bonds (distance) C4'-P energy: -79.964 bonds (distance) P-C4' energy: -77.036 flat angles C4'-P-C4' energy: -92.031 flat angles P-C4'-P energy: -67.378 tors. eta vs tors. theta energy: -127.874 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1303.022493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.022493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.846913 (E_RNA) where: Base-Base interactions energy: -872.633 where: short stacking energy: -389.649 Base-Backbone interact. energy: -0.197 local terms energy: -431.016887 where: bonds (distance) C4'-P energy: -74.921 bonds (distance) P-C4' energy: -84.290 flat angles C4'-P-C4' energy: -91.050 flat angles P-C4'-P energy: -56.132 tors. eta vs tors. theta energy: -124.624 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: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1154.619610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.619610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.659362 (E_RNA) where: Base-Base interactions energy: -763.370 where: short stacking energy: -340.312 Base-Backbone interact. energy: -1.207 local terms energy: -394.082824 where: bonds (distance) C4'-P energy: -84.296 bonds (distance) P-C4' energy: -81.092 flat angles C4'-P-C4' energy: -83.076 flat angles P-C4'-P energy: -47.553 tors. eta vs tors. theta energy: -98.067 Dist. restrs. and SS energy: 4.040 (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: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1058.727449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.727449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.771518 (E_RNA) where: Base-Base interactions energy: -706.064 where: short stacking energy: -323.588 Base-Backbone interact. energy: -1.676 local terms energy: -352.031036 where: bonds (distance) C4'-P energy: -71.177 bonds (distance) P-C4' energy: -64.726 flat angles C4'-P-C4' energy: -80.326 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -94.911 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: 260 Temperature: 1.200000 Total energy: -1014.715073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.715073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.163187 (E_RNA) where: Base-Base interactions energy: -676.500 where: short stacking energy: -298.027 Base-Backbone interact. energy: -1.435 local terms energy: -340.228728 where: bonds (distance) C4'-P energy: -60.078 bonds (distance) P-C4' energy: -71.034 flat angles C4'-P-C4' energy: -86.507 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -81.265 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -989.781809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.781809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.712282 (E_RNA) where: Base-Base interactions energy: -629.654 where: short stacking energy: -282.065 Base-Backbone interact. energy: -0.806 local terms energy: -361.252786 where: bonds (distance) C4'-P energy: -57.198 bonds (distance) P-C4' energy: -73.153 flat angles C4'-P-C4' energy: -93.314 flat angles P-C4'-P energy: -63.576 tors. eta vs tors. theta energy: -74.012 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -954.181176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.181176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.093250 (E_RNA) where: Base-Base interactions energy: -619.325 where: short stacking energy: -257.131 Base-Backbone interact. energy: 2.880 local terms energy: -340.647898 where: bonds (distance) C4'-P energy: -65.151 bonds (distance) P-C4' energy: -71.198 flat angles C4'-P-C4' energy: -89.683 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -74.604 Dist. restrs. and SS energy: 2.912 (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: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -914.447492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.447492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.495777 (E_RNA) where: Base-Base interactions energy: -599.088 where: short stacking energy: -259.270 Base-Backbone interact. energy: -0.497 local terms energy: -316.910484 where: bonds (distance) C4'-P energy: -69.652 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -82.769 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -66.966 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1546.938161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.938161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.281216 (E_RNA) where: Base-Base interactions energy: -1061.410 where: short stacking energy: -438.702 Base-Backbone interact. energy: -3.639 local terms energy: -485.232229 where: bonds (distance) C4'-P energy: -85.157 bonds (distance) P-C4' energy: -92.449 flat angles C4'-P-C4' energy: -99.109 flat angles P-C4'-P energy: -65.774 tors. eta vs tors. theta energy: -142.743 Dist. restrs. and SS energy: 3.343 (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: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1452.168198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.168198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.732018 (E_RNA) where: Base-Base interactions energy: -1003.762 where: short stacking energy: -420.524 Base-Backbone interact. energy: 0.780 local terms energy: -453.750291 where: bonds (distance) C4'-P energy: -84.938 bonds (distance) P-C4' energy: -80.812 flat angles C4'-P-C4' energy: -93.338 flat angles P-C4'-P energy: -62.588 tors. eta vs tors. theta energy: -132.075 Dist. restrs. and SS energy: 4.564 (S_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: 261 Temperature: 1.000000 Total energy: -1396.379186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.379186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.934359 (E_RNA) where: Base-Base interactions energy: -954.535 where: short stacking energy: -404.899 Base-Backbone interact. energy: -0.429 local terms energy: -450.970712 where: bonds (distance) C4'-P energy: -84.724 bonds (distance) P-C4' energy: -88.599 flat angles C4'-P-C4' energy: -84.521 flat angles P-C4'-P energy: -67.806 tors. eta vs tors. theta energy: -125.322 Dist. restrs. and SS energy: 9.555 (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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1263.904878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.904878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.465805 (E_RNA) where: Base-Base interactions energy: -870.134 where: short stacking energy: -361.619 Base-Backbone interact. energy: -1.943 local terms energy: -392.388446 where: bonds (distance) C4'-P energy: -69.900 bonds (distance) P-C4' energy: -70.893 flat angles C4'-P-C4' energy: -91.386 flat angles P-C4'-P energy: -56.809 tors. eta vs tors. theta energy: -103.401 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: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1179.988068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.988068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.123646 (E_RNA) where: Base-Base interactions energy: -760.012 where: short stacking energy: -346.325 Base-Backbone interact. energy: -2.406 local terms energy: -420.705437 where: bonds (distance) C4'-P energy: -81.333 bonds (distance) P-C4' energy: -83.871 flat angles C4'-P-C4' energy: -87.105 flat angles P-C4'-P energy: -53.889 tors. eta vs tors. theta energy: -114.508 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1017.647624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.647624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.279076 (E_RNA) where: Base-Base interactions energy: -653.568 where: short stacking energy: -288.589 Base-Backbone interact. energy: -0.835 local terms energy: -367.876168 where: bonds (distance) C4'-P energy: -79.321 bonds (distance) P-C4' energy: -77.551 flat angles C4'-P-C4' energy: -83.550 flat angles P-C4'-P energy: -48.874 tors. eta vs tors. theta energy: -78.580 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1000.116855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.116855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.589022 (E_RNA) where: Base-Base interactions energy: -646.030 where: short stacking energy: -268.780 Base-Backbone interact. energy: -0.617 local terms energy: -354.941384 where: bonds (distance) C4'-P energy: -83.710 bonds (distance) P-C4' energy: -82.319 flat angles C4'-P-C4' energy: -70.344 flat angles P-C4'-P energy: -52.073 tors. eta vs tors. theta energy: -66.497 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1001.531338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.531338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.558980 (E_RNA) where: Base-Base interactions energy: -679.218 where: short stacking energy: -285.224 Base-Backbone interact. energy: -2.423 local terms energy: -322.918568 where: bonds (distance) C4'-P energy: -57.445 bonds (distance) P-C4' energy: -68.116 flat angles C4'-P-C4' energy: -74.654 flat angles P-C4'-P energy: -47.470 tors. eta vs tors. theta energy: -75.234 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -933.862917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.862917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.925197 (E_RNA) where: Base-Base interactions energy: -617.334 where: short stacking energy: -273.202 Base-Backbone interact. energy: 4.234 local terms energy: -323.825029 where: bonds (distance) C4'-P energy: -65.920 bonds (distance) P-C4' energy: -78.339 flat angles C4'-P-C4' energy: -75.061 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -60.961 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -891.933054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.933054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.534493 (E_RNA) where: Base-Base interactions energy: -571.195 where: short stacking energy: -261.839 Base-Backbone interact. energy: -0.820 local terms energy: -323.519997 where: bonds (distance) C4'-P energy: -82.353 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -66.997 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -63.852 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: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1544.246155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.246155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.448706 (E_RNA) where: Base-Base interactions energy: -1066.929 where: short stacking energy: -437.765 Base-Backbone interact. energy: -2.659 local terms energy: -478.860616 where: bonds (distance) C4'-P energy: -87.414 bonds (distance) P-C4' energy: -87.726 flat angles C4'-P-C4' energy: -97.418 flat angles P-C4'-P energy: -61.881 tors. eta vs tors. theta energy: -144.422 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: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1464.782417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.782417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.222125 (E_RNA) where: Base-Base interactions energy: -1018.195 where: short stacking energy: -424.281 Base-Backbone interact. energy: -0.512 local terms energy: -452.515168 where: bonds (distance) C4'-P energy: -78.090 bonds (distance) P-C4' energy: -91.252 flat angles C4'-P-C4' energy: -93.775 flat angles P-C4'-P energy: -58.362 tors. eta vs tors. theta energy: -131.035 Dist. restrs. and SS energy: 6.440 (S_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: 262 Temperature: 1.000000 Total energy: -1408.396226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.396226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.847319 (E_RNA) where: Base-Base interactions energy: -978.765 where: short stacking energy: -400.969 Base-Backbone interact. energy: 2.045 local terms energy: -441.127398 where: bonds (distance) C4'-P energy: -88.392 bonds (distance) P-C4' energy: -82.658 flat angles C4'-P-C4' energy: -93.158 flat angles P-C4'-P energy: -60.302 tors. eta vs tors. theta energy: -116.618 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1271.506114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.506114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.976683 (E_RNA) where: Base-Base interactions energy: -876.097 where: short stacking energy: -375.246 Base-Backbone interact. energy: 2.002 local terms energy: -397.882134 where: bonds (distance) C4'-P energy: -73.771 bonds (distance) P-C4' energy: -76.758 flat angles C4'-P-C4' energy: -90.496 flat angles P-C4'-P energy: -45.770 tors. eta vs tors. theta energy: -111.088 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1092.950974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.950974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.270330 (E_RNA) where: Base-Base interactions energy: -723.750 where: short stacking energy: -315.894 Base-Backbone interact. energy: 5.141 local terms energy: -377.661803 where: bonds (distance) C4'-P energy: -75.676 bonds (distance) P-C4' energy: -77.053 flat angles C4'-P-C4' energy: -84.270 flat angles P-C4'-P energy: -50.654 tors. eta vs tors. theta energy: -90.007 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1022.006786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.006786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.662081 (E_RNA) where: Base-Base interactions energy: -676.052 where: short stacking energy: -291.317 Base-Backbone interact. energy: 10.925 local terms energy: -358.534999 where: bonds (distance) C4'-P energy: -79.904 bonds (distance) P-C4' energy: -69.063 flat angles C4'-P-C4' energy: -77.525 flat angles P-C4'-P energy: -54.667 tors. eta vs tors. theta energy: -77.375 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: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -987.299148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.299148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.047673 (E_RNA) where: Base-Base interactions energy: -629.829 where: short stacking energy: -296.373 Base-Backbone interact. energy: 3.357 local terms energy: -362.575348 where: bonds (distance) C4'-P energy: -74.558 bonds (distance) P-C4' energy: -75.919 flat angles C4'-P-C4' energy: -81.897 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -86.836 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: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -994.871159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.871159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.395842 (E_RNA) where: Base-Base interactions energy: -666.134 where: short stacking energy: -296.882 Base-Backbone interact. energy: -1.959 local terms energy: -332.302227 where: bonds (distance) C4'-P energy: -60.037 bonds (distance) P-C4' energy: -74.933 flat angles C4'-P-C4' energy: -77.008 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -87.568 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -921.884392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.884392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.793853 (E_RNA) where: Base-Base interactions energy: -604.049 where: short stacking energy: -258.080 Base-Backbone interact. energy: -1.903 local terms energy: -316.841162 where: bonds (distance) C4'-P energy: -82.703 bonds (distance) P-C4' energy: -70.908 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -44.169 tors. eta vs tors. theta energy: -57.149 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: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -888.346919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.346919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.697268 (E_RNA) where: Base-Base interactions energy: -563.252 where: short stacking energy: -249.101 Base-Backbone interact. energy: -1.311 local terms energy: -326.134620 where: bonds (distance) C4'-P energy: -62.970 bonds (distance) P-C4' energy: -84.429 flat angles C4'-P-C4' energy: -79.127 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -58.344 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1539.738549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.738549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.191027 (E_RNA) where: Base-Base interactions energy: -1063.712 where: short stacking energy: -457.348 Base-Backbone interact. energy: -0.893 local terms energy: -479.585306 where: bonds (distance) C4'-P energy: -84.053 bonds (distance) P-C4' energy: -84.644 flat angles C4'-P-C4' energy: -98.980 flat angles P-C4'-P energy: -66.576 tors. eta vs tors. theta energy: -145.332 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1459.554500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.554500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.330804 (E_RNA) where: Base-Base interactions energy: -1011.173 where: short stacking energy: -428.254 Base-Backbone interact. energy: -1.357 local terms energy: -452.800774 where: bonds (distance) C4'-P energy: -84.921 bonds (distance) P-C4' energy: -79.805 flat angles C4'-P-C4' energy: -86.719 flat angles P-C4'-P energy: -60.112 tors. eta vs tors. theta energy: -141.243 Dist. restrs. and SS energy: 5.776 (S_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: 263 Temperature: 1.000000 Total energy: -1414.702057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.702057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.147869 (E_RNA) where: Base-Base interactions energy: -985.665 where: short stacking energy: -414.171 Base-Backbone interact. energy: 0.136 local terms energy: -438.618786 where: bonds (distance) C4'-P energy: -79.238 bonds (distance) P-C4' energy: -81.386 flat angles C4'-P-C4' energy: -84.333 flat angles P-C4'-P energy: -66.197 tors. eta vs tors. theta energy: -127.465 Dist. restrs. and SS energy: 9.446 (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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1305.351218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.351218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.886539 (E_RNA) where: Base-Base interactions energy: -905.853 where: short stacking energy: -368.764 Base-Backbone interact. energy: 0.791 local terms energy: -401.824500 where: bonds (distance) C4'-P energy: -80.700 bonds (distance) P-C4' energy: -70.922 flat angles C4'-P-C4' energy: -90.512 flat angles P-C4'-P energy: -49.806 tors. eta vs tors. theta energy: -109.886 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: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1132.997178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.997178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.437523 (E_RNA) where: Base-Base interactions energy: -751.486 where: short stacking energy: -339.030 Base-Backbone interact. energy: -1.085 local terms energy: -384.866435 where: bonds (distance) C4'-P energy: -67.661 bonds (distance) P-C4' energy: -77.524 flat angles C4'-P-C4' energy: -87.091 flat angles P-C4'-P energy: -61.992 tors. eta vs tors. theta energy: -90.598 Dist. restrs. and SS energy: 4.440 (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: 263 Temperature: 1.150000 Total energy: -1052.176885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.176885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.641987 (E_RNA) where: Base-Base interactions energy: -703.257 where: short stacking energy: -315.051 Base-Backbone interact. energy: 6.685 local terms energy: -357.069405 where: bonds (distance) C4'-P energy: -79.146 bonds (distance) P-C4' energy: -71.334 flat angles C4'-P-C4' energy: -75.920 flat angles P-C4'-P energy: -55.897 tors. eta vs tors. theta energy: -74.773 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: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -983.685914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.685914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.496437 (E_RNA) where: Base-Base interactions energy: -619.027 where: short stacking energy: -286.131 Base-Backbone interact. energy: 0.499 local terms energy: -365.968858 where: bonds (distance) C4'-P energy: -74.132 bonds (distance) P-C4' energy: -73.590 flat angles C4'-P-C4' energy: -89.304 flat angles P-C4'-P energy: -52.031 tors. eta vs tors. theta energy: -76.912 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -948.038977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.038977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.301545 (E_RNA) where: Base-Base interactions energy: -623.103 where: short stacking energy: -289.018 Base-Backbone interact. energy: -2.081 local terms energy: -324.116892 where: bonds (distance) C4'-P energy: -67.042 bonds (distance) P-C4' energy: -64.219 flat angles C4'-P-C4' energy: -77.448 flat angles P-C4'-P energy: -44.982 tors. eta vs tors. theta energy: -70.427 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: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -956.330347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.330347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.898262 (E_RNA) where: Base-Base interactions energy: -618.361 where: short stacking energy: -275.363 Base-Backbone interact. energy: -0.722 local terms energy: -338.815960 where: bonds (distance) C4'-P energy: -80.326 bonds (distance) P-C4' energy: -73.683 flat angles C4'-P-C4' energy: -72.059 flat angles P-C4'-P energy: -46.299 tors. eta vs tors. theta energy: -66.448 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -880.294102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.294102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.841270 (E_RNA) where: Base-Base interactions energy: -579.664 where: short stacking energy: -244.874 Base-Backbone interact. energy: 0.425 local terms energy: -303.601415 where: bonds (distance) C4'-P energy: -64.129 bonds (distance) P-C4' energy: -74.757 flat angles C4'-P-C4' energy: -64.105 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -59.331 Dist. restrs. and SS energy: 2.547 (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: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1564.570241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.570241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.255251 (E_RNA) where: Base-Base interactions energy: -1071.461 where: short stacking energy: -444.446 Base-Backbone interact. energy: -0.813 local terms energy: -495.981078 where: bonds (distance) C4'-P energy: -88.569 bonds (distance) P-C4' energy: -99.886 flat angles C4'-P-C4' energy: -100.228 flat angles P-C4'-P energy: -63.082 tors. eta vs tors. theta energy: -144.217 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1470.109779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.109779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.038367 (E_RNA) where: Base-Base interactions energy: -1004.686 where: short stacking energy: -426.770 Base-Backbone interact. energy: -1.237 local terms energy: -469.114748 where: bonds (distance) C4'-P energy: -77.761 bonds (distance) P-C4' energy: -92.767 flat angles C4'-P-C4' energy: -93.522 flat angles P-C4'-P energy: -62.532 tors. eta vs tors. theta energy: -142.533 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1387.765804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.765804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.311537 (E_RNA) where: Base-Base interactions energy: -968.197 where: short stacking energy: -402.521 Base-Backbone interact. energy: -1.493 local terms energy: -428.621622 where: bonds (distance) C4'-P energy: -69.967 bonds (distance) P-C4' energy: -88.848 flat angles C4'-P-C4' energy: -94.903 flat angles P-C4'-P energy: -65.485 tors. eta vs tors. theta energy: -109.418 Dist. restrs. and SS energy: 10.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1276.359433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.359433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.471405 (E_RNA) where: Base-Base interactions energy: -872.865 where: short stacking energy: -372.175 Base-Backbone interact. energy: -1.268 local terms energy: -403.338032 where: bonds (distance) C4'-P energy: -79.962 bonds (distance) P-C4' energy: -69.956 flat angles C4'-P-C4' energy: -90.490 flat angles P-C4'-P energy: -58.979 tors. eta vs tors. theta energy: -103.951 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: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1125.512409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.512409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.706863 (E_RNA) where: Base-Base interactions energy: -735.153 where: short stacking energy: -329.286 Base-Backbone interact. energy: -1.147 local terms energy: -393.406909 where: bonds (distance) C4'-P energy: -65.265 bonds (distance) P-C4' energy: -81.533 flat angles C4'-P-C4' energy: -94.004 flat angles P-C4'-P energy: -56.660 tors. eta vs tors. theta energy: -95.945 Dist. restrs. and SS energy: 4.194 (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: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1059.289597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.289597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.341586 (E_RNA) where: Base-Base interactions energy: -665.798 where: short stacking energy: -311.559 Base-Backbone interact. energy: -2.419 local terms energy: -393.124233 where: bonds (distance) C4'-P energy: -78.984 bonds (distance) P-C4' energy: -73.070 flat angles C4'-P-C4' energy: -90.017 flat angles P-C4'-P energy: -61.412 tors. eta vs tors. theta energy: -89.641 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -977.832718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.832718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.695270 (E_RNA) where: Base-Base interactions energy: -643.890 where: short stacking energy: -282.243 Base-Backbone interact. energy: -0.223 local terms energy: -334.581676 where: bonds (distance) C4'-P energy: -66.770 bonds (distance) P-C4' energy: -66.921 flat angles C4'-P-C4' energy: -90.468 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -76.574 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: 264 Temperature: 1.250000 Total energy: -968.963134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.963134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.089312 (E_RNA) where: Base-Base interactions energy: -617.510 where: short stacking energy: -280.848 Base-Backbone interact. energy: -0.997 local terms energy: -351.582916 where: bonds (distance) C4'-P energy: -60.713 bonds (distance) P-C4' energy: -84.978 flat angles C4'-P-C4' energy: -88.811 flat angles P-C4'-P energy: -47.701 tors. eta vs tors. theta energy: -69.380 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -930.831026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.831026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.175855 (E_RNA) where: Base-Base interactions energy: -596.001 where: short stacking energy: -272.927 Base-Backbone interact. energy: -1.421 local terms energy: -338.753840 where: bonds (distance) C4'-P energy: -67.345 bonds (distance) P-C4' energy: -72.774 flat angles C4'-P-C4' energy: -86.551 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -68.210 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: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -897.941475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.941475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.281984 (E_RNA) where: Base-Base interactions energy: -577.998 where: short stacking energy: -264.868 Base-Backbone interact. energy: -0.573 local terms energy: -322.711002 where: bonds (distance) C4'-P energy: -60.537 bonds (distance) P-C4' energy: -67.462 flat angles C4'-P-C4' energy: -71.461 flat angles P-C4'-P energy: -51.830 tors. eta vs tors. theta energy: -71.421 Dist. restrs. and SS energy: 3.341 (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: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1553.117954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.117954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.874556 (E_RNA) where: Base-Base interactions energy: -1082.049 where: short stacking energy: -446.162 Base-Backbone interact. energy: -0.273 local terms energy: -475.553285 where: bonds (distance) C4'-P energy: -84.236 bonds (distance) P-C4' energy: -86.012 flat angles C4'-P-C4' energy: -103.632 flat angles P-C4'-P energy: -59.372 tors. eta vs tors. theta energy: -142.301 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1448.724904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.724904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.208876 (E_RNA) where: Base-Base interactions energy: -1010.031 where: short stacking energy: -408.242 Base-Backbone interact. energy: -0.190 local terms energy: -444.988132 where: bonds (distance) C4'-P energy: -85.047 bonds (distance) P-C4' energy: -77.066 flat angles C4'-P-C4' energy: -96.160 flat angles P-C4'-P energy: -65.139 tors. eta vs tors. theta energy: -121.576 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1402.717488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.717488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.067353 (E_RNA) where: Base-Base interactions energy: -955.266 where: short stacking energy: -403.508 Base-Backbone interact. energy: -2.968 local terms energy: -453.833298 where: bonds (distance) C4'-P energy: -78.881 bonds (distance) P-C4' energy: -78.272 flat angles C4'-P-C4' energy: -99.274 flat angles P-C4'-P energy: -61.074 tors. eta vs tors. theta energy: -136.332 Dist. restrs. and SS energy: 9.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1301.112244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.112244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.222296 (E_RNA) where: Base-Base interactions energy: -867.580 where: short stacking energy: -356.732 Base-Backbone interact. energy: -1.405 local terms energy: -433.237106 where: bonds (distance) C4'-P energy: -74.261 bonds (distance) P-C4' energy: -91.876 flat angles C4'-P-C4' energy: -94.903 flat angles P-C4'-P energy: -62.033 tors. eta vs tors. theta energy: -110.165 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1136.829651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.829651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.232425 (E_RNA) where: Base-Base interactions energy: -718.694 where: short stacking energy: -323.881 Base-Backbone interact. energy: -1.734 local terms energy: -418.804013 where: bonds (distance) C4'-P energy: -82.450 bonds (distance) P-C4' energy: -86.413 flat angles C4'-P-C4' energy: -96.524 flat angles P-C4'-P energy: -64.358 tors. eta vs tors. theta energy: -89.060 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: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1035.290856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.290856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.135125 (E_RNA) where: Base-Base interactions energy: -667.809 where: short stacking energy: -307.578 Base-Backbone interact. energy: 2.669 local terms energy: -370.995065 where: bonds (distance) C4'-P energy: -69.228 bonds (distance) P-C4' energy: -77.832 flat angles C4'-P-C4' energy: -76.832 flat angles P-C4'-P energy: -64.062 tors. eta vs tors. theta energy: -83.041 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: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1029.420309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.420309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.533513 (E_RNA) where: Base-Base interactions energy: -662.382 where: short stacking energy: -287.440 Base-Backbone interact. energy: -2.972 local terms energy: -367.179768 where: bonds (distance) C4'-P energy: -83.895 bonds (distance) P-C4' energy: -77.822 flat angles C4'-P-C4' energy: -80.090 flat angles P-C4'-P energy: -52.880 tors. eta vs tors. theta energy: -72.493 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -986.263594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.263594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.205895 (E_RNA) where: Base-Base interactions energy: -641.400 where: short stacking energy: -271.260 Base-Backbone interact. energy: 0.664 local terms energy: -349.469894 where: bonds (distance) C4'-P energy: -79.866 bonds (distance) P-C4' energy: -81.181 flat angles C4'-P-C4' energy: -76.575 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -62.870 Dist. restrs. and SS energy: 3.942 (S_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: 265 Temperature: 1.300000 Total energy: -932.064527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.064527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.787061 (E_RNA) where: Base-Base interactions energy: -592.993 where: short stacking energy: -261.934 Base-Backbone interact. energy: 6.590 local terms energy: -347.383932 where: bonds (distance) C4'-P energy: -79.377 bonds (distance) P-C4' energy: -79.939 flat angles C4'-P-C4' energy: -84.057 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -64.698 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -880.931567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.931567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.528454 (E_RNA) where: Base-Base interactions energy: -545.197 where: short stacking energy: -219.535 Base-Backbone interact. energy: -1.168 local terms energy: -336.163367 where: bonds (distance) C4'-P energy: -72.796 bonds (distance) P-C4' energy: -82.302 flat angles C4'-P-C4' energy: -73.092 flat angles P-C4'-P energy: -52.809 tors. eta vs tors. theta energy: -55.164 Dist. restrs. and SS energy: 1.597 (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: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1539.754284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.754284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.082699 (E_RNA) where: Base-Base interactions energy: -1066.445 where: short stacking energy: -450.058 Base-Backbone interact. energy: -0.034 local terms energy: -476.603892 where: bonds (distance) C4'-P energy: -85.478 bonds (distance) P-C4' energy: -83.084 flat angles C4'-P-C4' energy: -95.577 flat angles P-C4'-P energy: -71.878 tors. eta vs tors. theta energy: -140.588 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1450.688076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.688076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.123374 (E_RNA) where: Base-Base interactions energy: -1000.809 where: short stacking energy: -417.331 Base-Backbone interact. energy: -1.102 local terms energy: -454.212501 where: bonds (distance) C4'-P energy: -85.715 bonds (distance) P-C4' energy: -78.888 flat angles C4'-P-C4' energy: -101.729 flat angles P-C4'-P energy: -60.097 tors. eta vs tors. theta energy: -127.784 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1430.743173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.743173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.971316 (E_RNA) where: Base-Base interactions energy: -1003.728 where: short stacking energy: -416.206 Base-Backbone interact. energy: -0.830 local terms energy: -434.412848 where: bonds (distance) C4'-P energy: -75.267 bonds (distance) P-C4' energy: -76.548 flat angles C4'-P-C4' energy: -85.968 flat angles P-C4'-P energy: -62.021 tors. eta vs tors. theta energy: -134.609 Dist. restrs. and SS energy: 8.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1296.874927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.874927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.454977 (E_RNA) where: Base-Base interactions energy: -882.034 where: short stacking energy: -366.181 Base-Backbone interact. energy: -1.406 local terms energy: -414.015334 where: bonds (distance) C4'-P energy: -78.246 bonds (distance) P-C4' energy: -84.890 flat angles C4'-P-C4' energy: -83.911 flat angles P-C4'-P energy: -55.206 tors. eta vs tors. theta energy: -111.762 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1134.509587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.509587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.657464 (E_RNA) where: Base-Base interactions energy: -759.300 where: short stacking energy: -311.182 Base-Backbone interact. energy: 2.032 local terms energy: -378.389470 where: bonds (distance) C4'-P energy: -68.379 bonds (distance) P-C4' energy: -69.181 flat angles C4'-P-C4' energy: -96.190 flat angles P-C4'-P energy: -59.298 tors. eta vs tors. theta energy: -85.341 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: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1040.143491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.143491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.412348 (E_RNA) where: Base-Base interactions energy: -671.716 where: short stacking energy: -302.302 Base-Backbone interact. energy: -1.925 local terms energy: -366.771747 where: bonds (distance) C4'-P energy: -75.533 bonds (distance) P-C4' energy: -77.372 flat angles C4'-P-C4' energy: -91.927 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -80.849 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: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -998.050351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.050351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.162223 (E_RNA) where: Base-Base interactions energy: -629.333 where: short stacking energy: -285.073 Base-Backbone interact. energy: 2.709 local terms energy: -373.537445 where: bonds (distance) C4'-P energy: -76.998 bonds (distance) P-C4' energy: -86.617 flat angles C4'-P-C4' energy: -77.309 flat angles P-C4'-P energy: -47.120 tors. eta vs tors. theta energy: -85.494 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -966.475402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.475402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.645989 (E_RNA) where: Base-Base interactions energy: -636.852 where: short stacking energy: -282.722 Base-Backbone interact. energy: -0.728 local terms energy: -333.066109 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -84.341 flat angles C4'-P-C4' energy: -69.178 flat angles P-C4'-P energy: -47.540 tors. eta vs tors. theta energy: -71.998 Dist. restrs. and SS energy: 4.171 (S_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: 266 Temperature: 1.300000 Total energy: -927.888219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.888219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.747514 (E_RNA) where: Base-Base interactions energy: -574.862 where: short stacking energy: -260.709 Base-Backbone interact. energy: -2.672 local terms energy: -351.213200 where: bonds (distance) C4'-P energy: -80.016 bonds (distance) P-C4' energy: -79.597 flat angles C4'-P-C4' energy: -76.978 flat angles P-C4'-P energy: -46.842 tors. eta vs tors. theta energy: -67.780 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: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -858.495008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.495008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.011566 (E_RNA) where: Base-Base interactions energy: -562.402 where: short stacking energy: -231.148 Base-Backbone interact. energy: -1.842 local terms energy: -296.767953 where: bonds (distance) C4'-P energy: -66.635 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -82.899 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1545.733588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.733588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.865674 (E_RNA) where: Base-Base interactions energy: -1068.074 where: short stacking energy: -446.187 Base-Backbone interact. energy: 5.742 local terms energy: -488.533341 where: bonds (distance) C4'-P energy: -87.848 bonds (distance) P-C4' energy: -96.748 flat angles C4'-P-C4' energy: -102.067 flat angles P-C4'-P energy: -65.905 tors. eta vs tors. theta energy: -135.965 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1461.595130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.595130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.938872 (E_RNA) where: Base-Base interactions energy: -1015.487 where: short stacking energy: -425.519 Base-Backbone interact. energy: -0.802 local terms energy: -453.650388 where: bonds (distance) C4'-P energy: -86.976 bonds (distance) P-C4' energy: -73.933 flat angles C4'-P-C4' energy: -94.062 flat angles P-C4'-P energy: -62.420 tors. eta vs tors. theta energy: -136.259 Dist. restrs. and SS energy: 8.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1451.741273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.741273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.047180 (E_RNA) where: Base-Base interactions energy: -983.485 where: short stacking energy: -439.095 Base-Backbone interact. energy: -0.338 local terms energy: -473.224291 where: bonds (distance) C4'-P energy: -83.730 bonds (distance) P-C4' energy: -86.441 flat angles C4'-P-C4' energy: -97.995 flat angles P-C4'-P energy: -61.813 tors. eta vs tors. theta energy: -143.246 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1310.525713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.525713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.103844 (E_RNA) where: Base-Base interactions energy: -870.047 where: short stacking energy: -373.745 Base-Backbone interact. energy: -3.673 local terms energy: -437.383453 where: bonds (distance) C4'-P energy: -80.618 bonds (distance) P-C4' energy: -72.607 flat angles C4'-P-C4' energy: -96.208 flat angles P-C4'-P energy: -72.874 tors. eta vs tors. theta energy: -115.076 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1137.413323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.413323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.403691 (E_RNA) where: Base-Base interactions energy: -720.118 where: short stacking energy: -309.131 Base-Backbone interact. energy: -1.636 local terms energy: -416.649869 where: bonds (distance) C4'-P energy: -76.756 bonds (distance) P-C4' energy: -94.917 flat angles C4'-P-C4' energy: -95.022 flat angles P-C4'-P energy: -58.229 tors. eta vs tors. theta energy: -91.727 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: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1051.703553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.703553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.165533 (E_RNA) where: Base-Base interactions energy: -691.430 where: short stacking energy: -307.463 Base-Backbone interact. energy: -0.773 local terms energy: -360.962750 where: bonds (distance) C4'-P energy: -57.684 bonds (distance) P-C4' energy: -87.128 flat angles C4'-P-C4' energy: -85.356 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -86.133 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1021.862435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.862435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.799688 (E_RNA) where: Base-Base interactions energy: -665.619 where: short stacking energy: -285.252 Base-Backbone interact. energy: 0.547 local terms energy: -357.728664 where: bonds (distance) C4'-P energy: -76.758 bonds (distance) P-C4' energy: -74.736 flat angles C4'-P-C4' energy: -63.731 flat angles P-C4'-P energy: -53.693 tors. eta vs tors. theta energy: -88.810 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: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -986.510407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.510407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.858273 (E_RNA) where: Base-Base interactions energy: -659.180 where: short stacking energy: -283.028 Base-Backbone interact. energy: -0.525 local terms energy: -331.153189 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -82.630 flat angles C4'-P-C4' energy: -74.329 flat angles P-C4'-P energy: -47.264 tors. eta vs tors. theta energy: -79.390 Dist. restrs. and SS energy: 4.348 (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: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -912.972623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.972623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.876533 (E_RNA) where: Base-Base interactions energy: -588.734 where: short stacking energy: -241.638 Base-Backbone interact. energy: -2.006 local terms energy: -323.135954 where: bonds (distance) C4'-P energy: -82.298 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -83.665 flat angles P-C4'-P energy: -47.161 tors. eta vs tors. theta energy: -52.312 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: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -873.469299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.469299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.743762 (E_RNA) where: Base-Base interactions energy: -552.811 where: short stacking energy: -241.519 Base-Backbone interact. energy: 1.802 local terms energy: -323.734969 where: bonds (distance) C4'-P energy: -76.745 bonds (distance) P-C4' energy: -63.087 flat angles C4'-P-C4' energy: -70.570 flat angles P-C4'-P energy: -50.179 tors. eta vs tors. theta energy: -63.153 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: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1542.968801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.968801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.971818 (E_RNA) where: Base-Base interactions energy: -1070.764 where: short stacking energy: -455.203 Base-Backbone interact. energy: -0.441 local terms energy: -477.766841 where: bonds (distance) C4'-P energy: -78.304 bonds (distance) P-C4' energy: -91.179 flat angles C4'-P-C4' energy: -102.920 flat angles P-C4'-P energy: -65.914 tors. eta vs tors. theta energy: -139.450 Dist. restrs. and SS energy: 6.003 (S_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: 268 Temperature: 0.950000 Total energy: -1476.953622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.953622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.762552 (E_RNA) where: Base-Base interactions energy: -1034.179 where: short stacking energy: -410.409 Base-Backbone interact. energy: -1.967 local terms energy: -449.616367 where: bonds (distance) C4'-P energy: -77.054 bonds (distance) P-C4' energy: -91.046 flat angles C4'-P-C4' energy: -96.164 flat angles P-C4'-P energy: -65.888 tors. eta vs tors. theta energy: -119.465 Dist. restrs. and SS energy: 8.809 (S_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: 268 Temperature: 1.000000 Total energy: -1407.459209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.459209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.166167 (E_RNA) where: Base-Base interactions energy: -957.824 where: short stacking energy: -416.447 Base-Backbone interact. energy: 0.357 local terms energy: -454.699200 where: bonds (distance) C4'-P energy: -82.057 bonds (distance) P-C4' energy: -70.446 flat angles C4'-P-C4' energy: -104.011 flat angles P-C4'-P energy: -55.065 tors. eta vs tors. theta energy: -143.121 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1325.546177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.546177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.444509 (E_RNA) where: Base-Base interactions energy: -906.293 where: short stacking energy: -368.212 Base-Backbone interact. energy: -0.977 local terms energy: -421.174605 where: bonds (distance) C4'-P energy: -80.616 bonds (distance) P-C4' energy: -80.923 flat angles C4'-P-C4' energy: -92.499 flat angles P-C4'-P energy: -58.072 tors. eta vs tors. theta energy: -109.064 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1127.405745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.405745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.917026 (E_RNA) where: Base-Base interactions energy: -732.156 where: short stacking energy: -351.690 Base-Backbone interact. energy: 0.097 local terms energy: -396.857708 where: bonds (distance) C4'-P energy: -69.830 bonds (distance) P-C4' energy: -81.567 flat angles C4'-P-C4' energy: -80.899 flat angles P-C4'-P energy: -56.222 tors. eta vs tors. theta energy: -108.340 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: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1029.004469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.004469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.348743 (E_RNA) where: Base-Base interactions energy: -647.105 where: short stacking energy: -297.462 Base-Backbone interact. energy: 1.419 local terms energy: -384.663267 where: bonds (distance) C4'-P energy: -79.376 bonds (distance) P-C4' energy: -81.027 flat angles C4'-P-C4' energy: -85.134 flat angles P-C4'-P energy: -48.058 tors. eta vs tors. theta energy: -91.069 Dist. restrs. and SS energy: 1.344 (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: 268 Temperature: 1.200000 Total energy: -1008.680567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.680567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.853844 (E_RNA) where: Base-Base interactions energy: -663.257 where: short stacking energy: -304.944 Base-Backbone interact. energy: 7.288 local terms energy: -354.884762 where: bonds (distance) C4'-P energy: -71.484 bonds (distance) P-C4' energy: -65.578 flat angles C4'-P-C4' energy: -81.748 flat angles P-C4'-P energy: -45.394 tors. eta vs tors. theta energy: -90.682 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -964.022353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.022353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.821838 (E_RNA) where: Base-Base interactions energy: -633.250 where: short stacking energy: -275.276 Base-Backbone interact. energy: 0.005 local terms energy: -336.576311 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -86.939 flat angles C4'-P-C4' energy: -79.258 flat angles P-C4'-P energy: -49.959 tors. eta vs tors. theta energy: -72.740 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -939.445462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.445462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.882664 (E_RNA) where: Base-Base interactions energy: -637.286 where: short stacking energy: -275.173 Base-Backbone interact. energy: -0.089 local terms energy: -303.508084 where: bonds (distance) C4'-P energy: -57.804 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -76.832 flat angles P-C4'-P energy: -47.711 tors. eta vs tors. theta energy: -63.982 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -853.403114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.403114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.822044 (E_RNA) where: Base-Base interactions energy: -545.501 where: short stacking energy: -214.947 Base-Backbone interact. energy: 0.156 local terms energy: -310.476554 where: bonds (distance) C4'-P energy: -66.230 bonds (distance) P-C4' energy: -69.280 flat angles C4'-P-C4' energy: -66.554 flat angles P-C4'-P energy: -49.830 tors. eta vs tors. theta energy: -58.582 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1547.648985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.648985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.591707 (E_RNA) where: Base-Base interactions energy: -1064.374 where: short stacking energy: -462.745 Base-Backbone interact. energy: 0.390 local terms energy: -487.607609 where: bonds (distance) C4'-P energy: -85.394 bonds (distance) P-C4' energy: -93.056 flat angles C4'-P-C4' energy: -102.738 flat angles P-C4'-P energy: -62.455 tors. eta vs tors. theta energy: -143.966 Dist. restrs. and SS energy: 3.943 (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: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1483.324931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.324931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.899996 (E_RNA) where: Base-Base interactions energy: -1012.785 where: short stacking energy: -425.215 Base-Backbone interact. energy: -1.459 local terms energy: -477.656022 where: bonds (distance) C4'-P energy: -78.892 bonds (distance) P-C4' energy: -89.286 flat angles C4'-P-C4' energy: -96.628 flat angles P-C4'-P energy: -79.835 tors. eta vs tors. theta energy: -133.015 Dist. restrs. and SS energy: 8.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1400.382181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.382181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.724266 (E_RNA) where: Base-Base interactions energy: -944.086 where: short stacking energy: -406.477 Base-Backbone interact. energy: -1.547 local terms energy: -461.092004 where: bonds (distance) C4'-P energy: -92.094 bonds (distance) P-C4' energy: -83.696 flat angles C4'-P-C4' energy: -92.483 flat angles P-C4'-P energy: -66.789 tors. eta vs tors. theta energy: -126.030 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1291.827719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.827719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.969132 (E_RNA) where: Base-Base interactions energy: -880.497 where: short stacking energy: -375.168 Base-Backbone interact. energy: -1.038 local terms energy: -412.433542 where: bonds (distance) C4'-P energy: -82.460 bonds (distance) P-C4' energy: -79.404 flat angles C4'-P-C4' energy: -91.958 flat angles P-C4'-P energy: -47.586 tors. eta vs tors. theta energy: -111.025 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1093.675883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.675883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.868657 (E_RNA) where: Base-Base interactions energy: -700.899 where: short stacking energy: -307.798 Base-Backbone interact. energy: -3.584 local terms energy: -391.386092 where: bonds (distance) C4'-P energy: -74.112 bonds (distance) P-C4' energy: -83.299 flat angles C4'-P-C4' energy: -94.976 flat angles P-C4'-P energy: -53.454 tors. eta vs tors. theta energy: -85.546 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1053.507525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.507525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.103081 (E_RNA) where: Base-Base interactions energy: -692.222 where: short stacking energy: -332.626 Base-Backbone interact. energy: -1.297 local terms energy: -360.584046 where: bonds (distance) C4'-P energy: -65.890 bonds (distance) P-C4' energy: -65.161 flat angles C4'-P-C4' energy: -83.807 flat angles P-C4'-P energy: -66.208 tors. eta vs tors. theta energy: -79.518 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: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1009.882285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.882285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.539530 (E_RNA) where: Base-Base interactions energy: -657.119 where: short stacking energy: -286.569 Base-Backbone interact. energy: 3.741 local terms energy: -359.161901 where: bonds (distance) C4'-P energy: -83.371 bonds (distance) P-C4' energy: -76.084 flat angles C4'-P-C4' energy: -75.253 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -84.862 Dist. restrs. and SS energy: 2.657 (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: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -986.823613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.823613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.555837 (E_RNA) where: Base-Base interactions energy: -646.166 where: short stacking energy: -292.460 Base-Backbone interact. energy: 4.780 local terms energy: -347.170076 where: bonds (distance) C4'-P energy: -67.511 bonds (distance) P-C4' energy: -74.368 flat angles C4'-P-C4' energy: -73.488 flat angles P-C4'-P energy: -50.665 tors. eta vs tors. theta energy: -81.137 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -925.799363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.799363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.272140 (E_RNA) where: Base-Base interactions energy: -616.620 where: short stacking energy: -263.995 Base-Backbone interact. energy: -0.950 local terms energy: -308.702585 where: bonds (distance) C4'-P energy: -62.502 bonds (distance) P-C4' energy: -77.817 flat angles C4'-P-C4' energy: -76.764 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -57.983 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: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -893.782185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.782185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.559151 (E_RNA) where: Base-Base interactions energy: -602.899 where: short stacking energy: -259.082 Base-Backbone interact. energy: -0.671 local terms energy: -291.989180 where: bonds (distance) C4'-P energy: -70.475 bonds (distance) P-C4' energy: -63.731 flat angles C4'-P-C4' energy: -60.353 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -55.669 Dist. restrs. and SS energy: 1.777 (S_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: 270 Temperature: 0.900000 Total energy: -1542.765196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.765196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.059024 (E_RNA) where: Base-Base interactions energy: -1083.214 where: short stacking energy: -451.636 Base-Backbone interact. energy: -0.919 local terms energy: -462.926550 where: bonds (distance) C4'-P energy: -82.259 bonds (distance) P-C4' energy: -85.019 flat angles C4'-P-C4' energy: -93.649 flat angles P-C4'-P energy: -64.586 tors. eta vs tors. theta energy: -137.414 Dist. restrs. and SS energy: 4.294 (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: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1479.817948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.817948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.336026 (E_RNA) where: Base-Base interactions energy: -1023.174 where: short stacking energy: -430.332 Base-Backbone interact. energy: -0.163 local terms energy: -464.999179 where: bonds (distance) C4'-P energy: -86.083 bonds (distance) P-C4' energy: -83.178 flat angles C4'-P-C4' energy: -93.033 flat angles P-C4'-P energy: -67.752 tors. eta vs tors. theta energy: -134.954 Dist. restrs. and SS energy: 8.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1379.648014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.648014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.182501 (E_RNA) where: Base-Base interactions energy: -951.689 where: short stacking energy: -389.066 Base-Backbone interact. energy: -0.979 local terms energy: -433.513826 where: bonds (distance) C4'-P energy: -71.866 bonds (distance) P-C4' energy: -92.695 flat angles C4'-P-C4' energy: -86.409 flat angles P-C4'-P energy: -54.796 tors. eta vs tors. theta energy: -127.748 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1231.002212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.002212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.246755 (E_RNA) where: Base-Base interactions energy: -822.563 where: short stacking energy: -349.781 Base-Backbone interact. energy: -1.502 local terms energy: -409.181902 where: bonds (distance) C4'-P energy: -75.933 bonds (distance) P-C4' energy: -85.143 flat angles C4'-P-C4' energy: -90.836 flat angles P-C4'-P energy: -57.349 tors. eta vs tors. theta energy: -99.922 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1110.054351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.054351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.303001 (E_RNA) where: Base-Base interactions energy: -712.463 where: short stacking energy: -348.705 Base-Backbone interact. energy: -2.621 local terms energy: -395.219570 where: bonds (distance) C4'-P energy: -75.097 bonds (distance) P-C4' energy: -75.444 flat angles C4'-P-C4' energy: -91.341 flat angles P-C4'-P energy: -52.546 tors. eta vs tors. theta energy: -100.791 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: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1057.896498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.896498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.829187 (E_RNA) where: Base-Base interactions energy: -677.290 where: short stacking energy: -295.997 Base-Backbone interact. energy: -1.615 local terms energy: -379.924893 where: bonds (distance) C4'-P energy: -78.724 bonds (distance) P-C4' energy: -86.875 flat angles C4'-P-C4' energy: -92.627 flat angles P-C4'-P energy: -51.612 tors. eta vs tors. theta energy: -70.086 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -997.032056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.032056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.610936 (E_RNA) where: Base-Base interactions energy: -657.138 where: short stacking energy: -270.561 Base-Backbone interact. energy: -0.300 local terms energy: -341.173271 where: bonds (distance) C4'-P energy: -63.736 bonds (distance) P-C4' energy: -83.085 flat angles C4'-P-C4' energy: -92.202 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -71.318 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -957.190450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.190450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.712012 (E_RNA) where: Base-Base interactions energy: -601.714 where: short stacking energy: -283.979 Base-Backbone interact. energy: 1.809 local terms energy: -358.807340 where: bonds (distance) C4'-P energy: -73.356 bonds (distance) P-C4' energy: -77.574 flat angles C4'-P-C4' energy: -85.680 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -78.240 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -931.010303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.010303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.990533 (E_RNA) where: Base-Base interactions energy: -603.377 where: short stacking energy: -264.184 Base-Backbone interact. energy: 6.862 local terms energy: -335.475350 where: bonds (distance) C4'-P energy: -60.995 bonds (distance) P-C4' energy: -78.170 flat angles C4'-P-C4' energy: -82.351 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -68.916 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: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -903.991014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.991014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.336620 (E_RNA) where: Base-Base interactions energy: -578.463 where: short stacking energy: -243.658 Base-Backbone interact. energy: -0.142 local terms energy: -326.731675 where: bonds (distance) C4'-P energy: -66.653 bonds (distance) P-C4' energy: -82.887 flat angles C4'-P-C4' energy: -70.258 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -60.580 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: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1574.109870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.109870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.184803 (E_RNA) where: Base-Base interactions energy: -1078.220 where: short stacking energy: -449.449 Base-Backbone interact. energy: -2.591 local terms energy: -498.373252 where: bonds (distance) C4'-P energy: -83.550 bonds (distance) P-C4' energy: -95.406 flat angles C4'-P-C4' energy: -101.260 flat angles P-C4'-P energy: -70.630 tors. eta vs tors. theta energy: -147.527 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: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1489.665108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.665108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.722688 (E_RNA) where: Base-Base interactions energy: -1024.563 where: short stacking energy: -444.515 Base-Backbone interact. energy: -2.554 local terms energy: -471.605881 where: bonds (distance) C4'-P energy: -92.415 bonds (distance) P-C4' energy: -78.863 flat angles C4'-P-C4' energy: -102.456 flat angles P-C4'-P energy: -62.771 tors. eta vs tors. theta energy: -135.101 Dist. restrs. and SS energy: 9.058 (S_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: 271 Temperature: 1.000000 Total energy: -1362.476750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.476750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.160679 (E_RNA) where: Base-Base interactions energy: -953.042 where: short stacking energy: -376.008 Base-Backbone interact. energy: 2.572 local terms energy: -418.690633 where: bonds (distance) C4'-P energy: -79.767 bonds (distance) P-C4' energy: -79.658 flat angles C4'-P-C4' energy: -88.516 flat angles P-C4'-P energy: -53.969 tors. eta vs tors. theta energy: -116.781 Dist. restrs. and SS energy: 6.684 (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: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1270.288835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.288835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.538288 (E_RNA) where: Base-Base interactions energy: -870.234 where: short stacking energy: -370.176 Base-Backbone interact. energy: -1.695 local terms energy: -400.609089 where: bonds (distance) C4'-P energy: -80.389 bonds (distance) P-C4' energy: -80.254 flat angles C4'-P-C4' energy: -91.611 flat angles P-C4'-P energy: -51.603 tors. eta vs tors. theta energy: -96.752 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1096.082411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.082411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.603066 (E_RNA) where: Base-Base interactions energy: -688.280 where: short stacking energy: -332.469 Base-Backbone interact. energy: 0.229 local terms energy: -409.552554 where: bonds (distance) C4'-P energy: -87.121 bonds (distance) P-C4' energy: -83.706 flat angles C4'-P-C4' energy: -84.882 flat angles P-C4'-P energy: -64.016 tors. eta vs tors. theta energy: -89.828 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1031.105061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.105061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.305601 (E_RNA) where: Base-Base interactions energy: -660.370 where: short stacking energy: -282.008 Base-Backbone interact. energy: -0.035 local terms energy: -372.900639 where: bonds (distance) C4'-P energy: -78.484 bonds (distance) P-C4' energy: -67.293 flat angles C4'-P-C4' energy: -91.587 flat angles P-C4'-P energy: -54.866 tors. eta vs tors. theta energy: -80.671 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: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1076.824219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.824219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.754135 (E_RNA) where: Base-Base interactions energy: -726.960 where: short stacking energy: -316.742 Base-Backbone interact. energy: -3.890 local terms energy: -346.903457 where: bonds (distance) C4'-P energy: -64.355 bonds (distance) P-C4' energy: -65.017 flat angles C4'-P-C4' energy: -81.234 flat angles P-C4'-P energy: -47.888 tors. eta vs tors. theta energy: -88.410 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -944.971467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.971467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.088336 (E_RNA) where: Base-Base interactions energy: -601.463 where: short stacking energy: -254.270 Base-Backbone interact. energy: 3.986 local terms energy: -350.611859 where: bonds (distance) C4'-P energy: -67.676 bonds (distance) P-C4' energy: -84.486 flat angles C4'-P-C4' energy: -84.084 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -71.872 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -942.022231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.022231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.913239 (E_RNA) where: Base-Base interactions energy: -611.893 where: short stacking energy: -277.626 Base-Backbone interact. energy: 0.807 local terms energy: -332.827955 where: bonds (distance) C4'-P energy: -67.954 bonds (distance) P-C4' energy: -79.037 flat angles C4'-P-C4' energy: -69.301 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -70.206 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: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -890.837805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.837805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.751672 (E_RNA) where: Base-Base interactions energy: -569.146 where: short stacking energy: -238.772 Base-Backbone interact. energy: -1.629 local terms energy: -322.977555 where: bonds (distance) C4'-P energy: -71.640 bonds (distance) P-C4' energy: -74.328 flat angles C4'-P-C4' energy: -71.968 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -62.219 Dist. restrs. and SS energy: 2.914 (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: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1550.602236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.602236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.573461 (E_RNA) where: Base-Base interactions energy: -1092.319 where: short stacking energy: -451.802 Base-Backbone interact. energy: 3.708 local terms energy: -466.962392 where: bonds (distance) C4'-P energy: -83.864 bonds (distance) P-C4' energy: -80.882 flat angles C4'-P-C4' energy: -98.685 flat angles P-C4'-P energy: -59.485 tors. eta vs tors. theta energy: -144.047 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1472.693322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.693322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.892485 (E_RNA) where: Base-Base interactions energy: -1010.449 where: short stacking energy: -433.987 Base-Backbone interact. energy: 1.794 local terms energy: -472.237090 where: bonds (distance) C4'-P energy: -77.902 bonds (distance) P-C4' energy: -83.497 flat angles C4'-P-C4' energy: -109.376 flat angles P-C4'-P energy: -60.627 tors. eta vs tors. theta energy: -140.836 Dist. restrs. and SS energy: 8.199 (S_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: 272 Temperature: 1.000000 Total energy: -1404.573722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.573722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.827585 (E_RNA) where: Base-Base interactions energy: -953.678 where: short stacking energy: -403.821 Base-Backbone interact. energy: -2.373 local terms energy: -455.776278 where: bonds (distance) C4'-P energy: -84.265 bonds (distance) P-C4' energy: -89.519 flat angles C4'-P-C4' energy: -96.378 flat angles P-C4'-P energy: -54.828 tors. eta vs tors. theta energy: -130.786 Dist. restrs. and SS energy: 7.254 (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: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1294.262064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.262064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.644973 (E_RNA) where: Base-Base interactions energy: -880.287 where: short stacking energy: -372.242 Base-Backbone interact. energy: -1.500 local terms energy: -413.858078 where: bonds (distance) C4'-P energy: -76.486 bonds (distance) P-C4' energy: -85.750 flat angles C4'-P-C4' energy: -85.247 flat angles P-C4'-P energy: -58.392 tors. eta vs tors. theta energy: -107.983 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1110.634559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.634559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.649440 (E_RNA) where: Base-Base interactions energy: -734.892 where: short stacking energy: -336.203 Base-Backbone interact. energy: -2.397 local terms energy: -374.359962 where: bonds (distance) C4'-P energy: -67.252 bonds (distance) P-C4' energy: -77.534 flat angles C4'-P-C4' energy: -82.726 flat angles P-C4'-P energy: -58.538 tors. eta vs tors. theta energy: -88.309 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: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1036.439651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.439651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.488664 (E_RNA) where: Base-Base interactions energy: -654.952 where: short stacking energy: -312.600 Base-Backbone interact. energy: -2.027 local terms energy: -380.509892 where: bonds (distance) C4'-P energy: -79.720 bonds (distance) P-C4' energy: -75.713 flat angles C4'-P-C4' energy: -82.273 flat angles P-C4'-P energy: -63.952 tors. eta vs tors. theta energy: -78.851 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: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1024.215567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.215567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.654009 (E_RNA) where: Base-Base interactions energy: -648.097 where: short stacking energy: -273.250 Base-Backbone interact. energy: -2.532 local terms energy: -375.024283 where: bonds (distance) C4'-P energy: -80.993 bonds (distance) P-C4' energy: -86.485 flat angles C4'-P-C4' energy: -82.736 flat angles P-C4'-P energy: -51.936 tors. eta vs tors. theta energy: -72.875 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -936.991025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.991025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.325889 (E_RNA) where: Base-Base interactions energy: -611.719 where: short stacking energy: -286.015 Base-Backbone interact. energy: 5.368 local terms energy: -334.974605 where: bonds (distance) C4'-P energy: -73.931 bonds (distance) P-C4' energy: -66.125 flat angles C4'-P-C4' energy: -69.807 flat angles P-C4'-P energy: -49.469 tors. eta vs tors. theta energy: -75.642 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -912.813635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.813635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.761821 (E_RNA) where: Base-Base interactions energy: -614.067 where: short stacking energy: -256.309 Base-Backbone interact. energy: 0.385 local terms energy: -301.079941 where: bonds (distance) C4'-P energy: -69.648 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -85.585 flat angles P-C4'-P energy: -50.096 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -871.127609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.127609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.450292 (E_RNA) where: Base-Base interactions energy: -566.269 where: short stacking energy: -228.032 Base-Backbone interact. energy: 3.046 local terms energy: -309.226668 where: bonds (distance) C4'-P energy: -64.773 bonds (distance) P-C4' energy: -68.953 flat angles C4'-P-C4' energy: -73.792 flat angles P-C4'-P energy: -42.817 tors. eta vs tors. theta energy: -58.892 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: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1552.735103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.735103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.879474 (E_RNA) where: Base-Base interactions energy: -1076.688 where: short stacking energy: -465.334 Base-Backbone interact. energy: -1.966 local terms energy: -477.225646 where: bonds (distance) C4'-P energy: -80.560 bonds (distance) P-C4' energy: -79.722 flat angles C4'-P-C4' energy: -103.077 flat angles P-C4'-P energy: -70.236 tors. eta vs tors. theta energy: -143.630 Dist. restrs. and SS energy: 3.144 (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: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1457.649171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.649171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.932483 (E_RNA) where: Base-Base interactions energy: -998.331 where: short stacking energy: -418.704 Base-Backbone interact. energy: -1.038 local terms energy: -467.563656 where: bonds (distance) C4'-P energy: -80.176 bonds (distance) P-C4' energy: -82.658 flat angles C4'-P-C4' energy: -101.859 flat angles P-C4'-P energy: -66.751 tors. eta vs tors. theta energy: -136.119 Dist. restrs. and SS energy: 9.283 (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: 273 Temperature: 1.000000 Total energy: -1430.102315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.102315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.193346 (E_RNA) where: Base-Base interactions energy: -994.525 where: short stacking energy: -421.543 Base-Backbone interact. energy: -1.161 local terms energy: -441.507180 where: bonds (distance) C4'-P energy: -75.267 bonds (distance) P-C4' energy: -83.175 flat angles C4'-P-C4' energy: -98.581 flat angles P-C4'-P energy: -58.575 tors. eta vs tors. theta energy: -125.909 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1273.497941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.497941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.175690 (E_RNA) where: Base-Base interactions energy: -858.763 where: short stacking energy: -374.965 Base-Backbone interact. energy: -3.107 local terms energy: -412.306289 where: bonds (distance) C4'-P energy: -65.624 bonds (distance) P-C4' energy: -79.374 flat angles C4'-P-C4' energy: -95.858 flat angles P-C4'-P energy: -63.101 tors. eta vs tors. theta energy: -108.349 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: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1120.472410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.472410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.756094 (E_RNA) where: Base-Base interactions energy: -734.276 where: short stacking energy: -312.135 Base-Backbone interact. energy: 0.512 local terms energy: -387.991590 where: bonds (distance) C4'-P energy: -75.025 bonds (distance) P-C4' energy: -84.826 flat angles C4'-P-C4' energy: -83.500 flat angles P-C4'-P energy: -54.540 tors. eta vs tors. theta energy: -90.100 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: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1041.522545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.522545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.293654 (E_RNA) where: Base-Base interactions energy: -676.902 where: short stacking energy: -308.590 Base-Backbone interact. energy: 0.812 local terms energy: -366.204355 where: bonds (distance) C4'-P energy: -72.977 bonds (distance) P-C4' energy: -78.237 flat angles C4'-P-C4' energy: -81.989 flat angles P-C4'-P energy: -53.762 tors. eta vs tors. theta energy: -79.240 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1036.328400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.328400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.633591 (E_RNA) where: Base-Base interactions energy: -689.801 where: short stacking energy: -299.364 Base-Backbone interact. energy: -0.881 local terms energy: -346.951862 where: bonds (distance) C4'-P energy: -63.604 bonds (distance) P-C4' energy: -73.990 flat angles C4'-P-C4' energy: -82.938 flat angles P-C4'-P energy: -55.125 tors. eta vs tors. theta energy: -71.296 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: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -983.556839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.556839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.387698 (E_RNA) where: Base-Base interactions energy: -659.183 where: short stacking energy: -287.523 Base-Backbone interact. energy: -1.681 local terms energy: -325.523024 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -66.463 flat angles C4'-P-C4' energy: -80.093 flat angles P-C4'-P energy: -49.978 tors. eta vs tors. theta energy: -71.081 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -887.727571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.727571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.229963 (E_RNA) where: Base-Base interactions energy: -562.570 where: short stacking energy: -239.733 Base-Backbone interact. energy: -2.272 local terms energy: -327.388260 where: bonds (distance) C4'-P energy: -66.412 bonds (distance) P-C4' energy: -70.075 flat angles C4'-P-C4' energy: -71.910 flat angles P-C4'-P energy: -61.773 tors. eta vs tors. theta energy: -57.219 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: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -927.450257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.450257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.481917 (E_RNA) where: Base-Base interactions energy: -622.128 where: short stacking energy: -263.630 Base-Backbone interact. energy: 5.181 local terms energy: -311.535328 where: bonds (distance) C4'-P energy: -65.012 bonds (distance) P-C4' energy: -66.087 flat angles C4'-P-C4' energy: -76.852 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -68.872 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: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1565.593739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.593739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.722053 (E_RNA) where: Base-Base interactions energy: -1085.983 where: short stacking energy: -469.636 Base-Backbone interact. energy: -0.574 local terms energy: -484.165427 where: bonds (distance) C4'-P energy: -83.466 bonds (distance) P-C4' energy: -80.911 flat angles C4'-P-C4' energy: -104.264 flat angles P-C4'-P energy: -67.826 tors. eta vs tors. theta energy: -147.698 Dist. restrs. and SS energy: 5.128 (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: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1461.481436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.481436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.918280 (E_RNA) where: Base-Base interactions energy: -1003.022 where: short stacking energy: -430.659 Base-Backbone interact. energy: -1.183 local terms energy: -466.713529 where: bonds (distance) C4'-P energy: -86.160 bonds (distance) P-C4' energy: -86.969 flat angles C4'-P-C4' energy: -89.285 flat angles P-C4'-P energy: -68.332 tors. eta vs tors. theta energy: -135.967 Dist. restrs. and SS energy: 9.437 (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: 274 Temperature: 1.000000 Total energy: -1449.891120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.891120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.734874 (E_RNA) where: Base-Base interactions energy: -1018.732 where: short stacking energy: -397.997 Base-Backbone interact. energy: -1.187 local terms energy: -437.816254 where: bonds (distance) C4'-P energy: -74.354 bonds (distance) P-C4' energy: -87.860 flat angles C4'-P-C4' energy: -96.270 flat angles P-C4'-P energy: -56.219 tors. eta vs tors. theta energy: -123.113 Dist. restrs. and SS energy: 7.844 (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: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1263.764183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.764183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.897306 (E_RNA) where: Base-Base interactions energy: -835.341 where: short stacking energy: -357.820 Base-Backbone interact. energy: -3.187 local terms energy: -426.369218 where: bonds (distance) C4'-P energy: -87.255 bonds (distance) P-C4' energy: -80.731 flat angles C4'-P-C4' energy: -85.004 flat angles P-C4'-P energy: -58.660 tors. eta vs tors. theta energy: -114.720 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1144.035586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.035586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.770370 (E_RNA) where: Base-Base interactions energy: -737.911 where: short stacking energy: -324.436 Base-Backbone interact. energy: -0.918 local terms energy: -405.941501 where: bonds (distance) C4'-P energy: -82.133 bonds (distance) P-C4' energy: -85.123 flat angles C4'-P-C4' energy: -77.384 flat angles P-C4'-P energy: -61.271 tors. eta vs tors. theta energy: -100.030 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: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1068.323928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.323928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.991959 (E_RNA) where: Base-Base interactions energy: -688.916 where: short stacking energy: -309.086 Base-Backbone interact. energy: 1.642 local terms energy: -381.717718 where: bonds (distance) C4'-P energy: -76.299 bonds (distance) P-C4' energy: -66.741 flat angles C4'-P-C4' energy: -89.159 flat angles P-C4'-P energy: -66.773 tors. eta vs tors. theta energy: -82.747 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -987.611893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.611893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.181277 (E_RNA) where: Base-Base interactions energy: -635.105 where: short stacking energy: -272.898 Base-Backbone interact. energy: 0.498 local terms energy: -353.573611 where: bonds (distance) C4'-P energy: -69.271 bonds (distance) P-C4' energy: -87.340 flat angles C4'-P-C4' energy: -76.420 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -73.652 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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -946.691836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.691836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.840254 (E_RNA) where: Base-Base interactions energy: -623.118 where: short stacking energy: -276.793 Base-Backbone interact. energy: 2.014 local terms energy: -326.736915 where: bonds (distance) C4'-P energy: -68.199 bonds (distance) P-C4' energy: -67.660 flat angles C4'-P-C4' energy: -79.548 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -67.870 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: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -954.626951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.626951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.105270 (E_RNA) where: Base-Base interactions energy: -612.538 where: short stacking energy: -279.389 Base-Backbone interact. energy: -0.354 local terms energy: -343.212971 where: bonds (distance) C4'-P energy: -69.160 bonds (distance) P-C4' energy: -67.486 flat angles C4'-P-C4' energy: -80.124 flat angles P-C4'-P energy: -49.156 tors. eta vs tors. theta energy: -77.287 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -851.780479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.780479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.234351 (E_RNA) where: Base-Base interactions energy: -551.607 where: short stacking energy: -255.541 Base-Backbone interact. energy: -0.964 local terms energy: -302.663370 where: bonds (distance) C4'-P energy: -75.945 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -83.598 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: 3.454 (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: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1538.343502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.343502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.071341 (E_RNA) where: Base-Base interactions energy: -1065.617 where: short stacking energy: -468.992 Base-Backbone interact. energy: 0.499 local terms energy: -475.953280 where: bonds (distance) C4'-P energy: -84.631 bonds (distance) P-C4' energy: -89.974 flat angles C4'-P-C4' energy: -101.399 flat angles P-C4'-P energy: -59.171 tors. eta vs tors. theta energy: -140.780 Dist. restrs. and SS energy: 2.728 (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: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1471.692757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.692757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.186391 (E_RNA) where: Base-Base interactions energy: -1033.246 where: short stacking energy: -419.372 Base-Backbone interact. energy: -1.846 local terms energy: -444.094882 where: bonds (distance) C4'-P energy: -86.565 bonds (distance) P-C4' energy: -72.020 flat angles C4'-P-C4' energy: -97.488 flat angles P-C4'-P energy: -57.865 tors. eta vs tors. theta energy: -130.157 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: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1435.309768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.309768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.986993 (E_RNA) where: Base-Base interactions energy: -971.257 where: short stacking energy: -408.773 Base-Backbone interact. energy: -0.718 local terms energy: -472.012105 where: bonds (distance) C4'-P energy: -85.418 bonds (distance) P-C4' energy: -82.686 flat angles C4'-P-C4' energy: -97.062 flat angles P-C4'-P energy: -74.849 tors. eta vs tors. theta energy: -131.998 Dist. restrs. and SS energy: 8.677 (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: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1279.011306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.011306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.719786 (E_RNA) where: Base-Base interactions energy: -871.088 where: short stacking energy: -362.665 Base-Backbone interact. energy: 1.231 local terms energy: -409.862903 where: bonds (distance) C4'-P energy: -81.966 bonds (distance) P-C4' energy: -86.517 flat angles C4'-P-C4' energy: -83.383 flat angles P-C4'-P energy: -56.353 tors. eta vs tors. theta energy: -101.644 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: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1126.366003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.366003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.119004 (E_RNA) where: Base-Base interactions energy: -729.190 where: short stacking energy: -318.570 Base-Backbone interact. energy: 3.191 local terms energy: -401.120230 where: bonds (distance) C4'-P energy: -73.718 bonds (distance) P-C4' energy: -76.332 flat angles C4'-P-C4' energy: -84.825 flat angles P-C4'-P energy: -73.155 tors. eta vs tors. theta energy: -93.090 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1056.731180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.731180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.885853 (E_RNA) where: Base-Base interactions energy: -687.965 where: short stacking energy: -301.517 Base-Backbone interact. energy: -2.839 local terms energy: -367.081336 where: bonds (distance) C4'-P energy: -80.547 bonds (distance) P-C4' energy: -76.757 flat angles C4'-P-C4' energy: -85.124 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -84.018 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: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1013.287625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.287625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.384211 (E_RNA) where: Base-Base interactions energy: -658.480 where: short stacking energy: -274.152 Base-Backbone interact. energy: 4.857 local terms energy: -360.760683 where: bonds (distance) C4'-P energy: -80.247 bonds (distance) P-C4' energy: -81.702 flat angles C4'-P-C4' energy: -69.319 flat angles P-C4'-P energy: -52.553 tors. eta vs tors. theta energy: -76.939 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: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -969.340444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.340444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.154191 (E_RNA) where: Base-Base interactions energy: -622.023 where: short stacking energy: -257.371 Base-Backbone interact. energy: -1.315 local terms energy: -349.816889 where: bonds (distance) C4'-P energy: -85.609 bonds (distance) P-C4' energy: -74.800 flat angles C4'-P-C4' energy: -73.017 flat angles P-C4'-P energy: -45.388 tors. eta vs tors. theta energy: -71.003 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -923.267672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.267672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.198851 (E_RNA) where: Base-Base interactions energy: -601.323 where: short stacking energy: -249.526 Base-Backbone interact. energy: -1.116 local terms energy: -322.760266 where: bonds (distance) C4'-P energy: -71.216 bonds (distance) P-C4' energy: -68.150 flat angles C4'-P-C4' energy: -80.693 flat angles P-C4'-P energy: -48.803 tors. eta vs tors. theta energy: -53.899 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -839.648122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.648122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.109465 (E_RNA) where: Base-Base interactions energy: -534.707 where: short stacking energy: -238.876 Base-Backbone interact. energy: 1.726 local terms energy: -311.128664 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -65.668 flat angles C4'-P-C4' energy: -80.247 flat angles P-C4'-P energy: -44.181 tors. eta vs tors. theta energy: -63.736 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1545.038194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.038194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.497916 (E_RNA) where: Base-Base interactions energy: -1071.571 where: short stacking energy: -453.526 Base-Backbone interact. energy: -0.151 local terms energy: -477.775929 where: bonds (distance) C4'-P energy: -84.253 bonds (distance) P-C4' energy: -89.265 flat angles C4'-P-C4' energy: -96.486 flat angles P-C4'-P energy: -66.563 tors. eta vs tors. theta energy: -141.209 Dist. restrs. and SS energy: 4.460 (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: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1509.465783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.465783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.202055 (E_RNA) where: Base-Base interactions energy: -1072.502 where: short stacking energy: -451.396 Base-Backbone interact. energy: -1.776 local terms energy: -441.923857 where: bonds (distance) C4'-P energy: -81.609 bonds (distance) P-C4' energy: -71.607 flat angles C4'-P-C4' energy: -102.325 flat angles P-C4'-P energy: -52.797 tors. eta vs tors. theta energy: -133.586 Dist. restrs. and SS energy: 6.736 (S_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: 276 Temperature: 1.000000 Total energy: -1434.052801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.052801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.152292 (E_RNA) where: Base-Base interactions energy: -985.056 where: short stacking energy: -418.483 Base-Backbone interact. energy: -0.806 local terms energy: -458.290164 where: bonds (distance) C4'-P energy: -82.819 bonds (distance) P-C4' energy: -72.437 flat angles C4'-P-C4' energy: -102.034 flat angles P-C4'-P energy: -63.882 tors. eta vs tors. theta energy: -137.117 Dist. restrs. and SS energy: 10.099 (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: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1271.495735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.495735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.305406 (E_RNA) where: Base-Base interactions energy: -847.488 where: short stacking energy: -366.489 Base-Backbone interact. energy: -2.306 local terms energy: -423.511393 where: bonds (distance) C4'-P energy: -80.948 bonds (distance) P-C4' energy: -80.269 flat angles C4'-P-C4' energy: -92.374 flat angles P-C4'-P energy: -62.578 tors. eta vs tors. theta energy: -107.342 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1105.857771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.857771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.657102 (E_RNA) where: Base-Base interactions energy: -722.857 where: short stacking energy: -322.084 Base-Backbone interact. energy: -0.965 local terms energy: -382.835211 where: bonds (distance) C4'-P energy: -78.990 bonds (distance) P-C4' energy: -76.035 flat angles C4'-P-C4' energy: -81.919 flat angles P-C4'-P energy: -49.668 tors. eta vs tors. theta energy: -96.224 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1054.609769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.609769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.986123 (E_RNA) where: Base-Base interactions energy: -690.150 where: short stacking energy: -307.185 Base-Backbone interact. energy: -1.010 local terms energy: -363.825297 where: bonds (distance) C4'-P energy: -91.490 bonds (distance) P-C4' energy: -72.181 flat angles C4'-P-C4' energy: -74.097 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -80.815 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: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -989.542447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.542447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.623616 (E_RNA) where: Base-Base interactions energy: -640.700 where: short stacking energy: -272.665 Base-Backbone interact. energy: 1.526 local terms energy: -352.449509 where: bonds (distance) C4'-P energy: -69.856 bonds (distance) P-C4' energy: -71.340 flat angles C4'-P-C4' energy: -82.809 flat angles P-C4'-P energy: -51.032 tors. eta vs tors. theta energy: -77.412 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -992.064650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.064650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.838196 (E_RNA) where: Base-Base interactions energy: -666.680 where: short stacking energy: -285.833 Base-Backbone interact. energy: 2.535 local terms energy: -328.693227 where: bonds (distance) C4'-P energy: -65.957 bonds (distance) P-C4' energy: -72.470 flat angles C4'-P-C4' energy: -70.482 flat angles P-C4'-P energy: -46.333 tors. eta vs tors. theta energy: -73.451 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: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -917.666000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.666000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.171048 (E_RNA) where: Base-Base interactions energy: -596.117 where: short stacking energy: -265.074 Base-Backbone interact. energy: 1.017 local terms energy: -327.070420 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -76.234 flat angles C4'-P-C4' energy: -80.332 flat angles P-C4'-P energy: -52.169 tors. eta vs tors. theta energy: -59.463 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: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -863.475638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.475638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.375299 (E_RNA) where: Base-Base interactions energy: -554.983 where: short stacking energy: -232.059 Base-Backbone interact. energy: -1.632 local terms energy: -308.760589 where: bonds (distance) C4'-P energy: -61.508 bonds (distance) P-C4' energy: -81.947 flat angles C4'-P-C4' energy: -72.880 flat angles P-C4'-P energy: -45.671 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1550.601319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.601319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.441598 (E_RNA) where: Base-Base interactions energy: -1078.972 where: short stacking energy: -455.314 Base-Backbone interact. energy: 0.449 local terms energy: -476.917924 where: bonds (distance) C4'-P energy: -77.314 bonds (distance) P-C4' energy: -85.913 flat angles C4'-P-C4' energy: -102.230 flat angles P-C4'-P energy: -66.025 tors. eta vs tors. theta energy: -145.436 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1484.891490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.891490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.317028 (E_RNA) where: Base-Base interactions energy: -1025.251 where: short stacking energy: -428.508 Base-Backbone interact. energy: -3.019 local terms energy: -463.047029 where: bonds (distance) C4'-P energy: -84.133 bonds (distance) P-C4' energy: -84.558 flat angles C4'-P-C4' energy: -92.297 flat angles P-C4'-P energy: -63.676 tors. eta vs tors. theta energy: -138.382 Dist. restrs. and SS energy: 6.426 (S_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: 277 Temperature: 1.000000 Total energy: -1428.948609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.948609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.738893 (E_RNA) where: Base-Base interactions energy: -990.681 where: short stacking energy: -413.126 Base-Backbone interact. energy: -0.718 local terms energy: -446.340044 where: bonds (distance) C4'-P energy: -78.403 bonds (distance) P-C4' energy: -79.292 flat angles C4'-P-C4' energy: -97.752 flat angles P-C4'-P energy: -64.451 tors. eta vs tors. theta energy: -126.442 Dist. restrs. and SS energy: 8.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1268.950348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.950348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.935762 (E_RNA) where: Base-Base interactions energy: -839.236 where: short stacking energy: -367.602 Base-Backbone interact. energy: 2.349 local terms energy: -433.049234 where: bonds (distance) C4'-P energy: -96.577 bonds (distance) P-C4' energy: -66.444 flat angles C4'-P-C4' energy: -101.855 flat angles P-C4'-P energy: -60.421 tors. eta vs tors. theta energy: -107.752 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1091.513859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.513859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.376533 (E_RNA) where: Base-Base interactions energy: -719.496 where: short stacking energy: -328.437 Base-Backbone interact. energy: 1.096 local terms energy: -373.976308 where: bonds (distance) C4'-P energy: -77.435 bonds (distance) P-C4' energy: -85.721 flat angles C4'-P-C4' energy: -80.632 flat angles P-C4'-P energy: -52.454 tors. eta vs tors. theta energy: -77.735 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: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1057.827376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.827376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.176356 (E_RNA) where: Base-Base interactions energy: -693.179 where: short stacking energy: -324.365 Base-Backbone interact. energy: -2.476 local terms energy: -362.521661 where: bonds (distance) C4'-P energy: -73.829 bonds (distance) P-C4' energy: -71.920 flat angles C4'-P-C4' energy: -83.891 flat angles P-C4'-P energy: -46.321 tors. eta vs tors. theta energy: -86.562 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: 277 Temperature: 1.200000 Total energy: -979.588000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.588000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.900489 (E_RNA) where: Base-Base interactions energy: -639.148 where: short stacking energy: -298.941 Base-Backbone interact. energy: -0.896 local terms energy: -342.856067 where: bonds (distance) C4'-P energy: -71.805 bonds (distance) P-C4' energy: -69.554 flat angles C4'-P-C4' energy: -77.479 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -79.048 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -965.093572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.093572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.772964 (E_RNA) where: Base-Base interactions energy: -634.488 where: short stacking energy: -288.961 Base-Backbone interact. energy: 5.591 local terms energy: -337.876049 where: bonds (distance) C4'-P energy: -55.850 bonds (distance) P-C4' energy: -67.229 flat angles C4'-P-C4' energy: -85.612 flat angles P-C4'-P energy: -57.881 tors. eta vs tors. theta energy: -71.304 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -963.122257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.122257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.328860 (E_RNA) where: Base-Base interactions energy: -630.706 where: short stacking energy: -281.009 Base-Backbone interact. energy: -0.858 local terms energy: -332.765284 where: bonds (distance) C4'-P energy: -74.491 bonds (distance) P-C4' energy: -69.867 flat angles C4'-P-C4' energy: -74.610 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -73.567 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -878.666343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.666343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.013194 (E_RNA) where: Base-Base interactions energy: -560.577 where: short stacking energy: -256.304 Base-Backbone interact. energy: 4.184 local terms energy: -328.620862 where: bonds (distance) C4'-P energy: -70.045 bonds (distance) P-C4' energy: -87.767 flat angles C4'-P-C4' energy: -74.006 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 6.347 (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: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1558.552441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.552441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.505880 (E_RNA) where: Base-Base interactions energy: -1059.253 where: short stacking energy: -457.063 Base-Backbone interact. energy: 0.332 local terms energy: -503.584962 where: bonds (distance) C4'-P energy: -92.841 bonds (distance) P-C4' energy: -93.354 flat angles C4'-P-C4' energy: -101.256 flat angles P-C4'-P energy: -68.159 tors. eta vs tors. theta energy: -147.974 Dist. restrs. and SS energy: 3.953 (S_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: 278 Temperature: 0.950000 Total energy: -1467.303214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.303214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.370152 (E_RNA) where: Base-Base interactions energy: -1004.426 where: short stacking energy: -430.282 Base-Backbone interact. energy: -0.533 local terms energy: -468.411885 where: bonds (distance) C4'-P energy: -72.503 bonds (distance) P-C4' energy: -84.503 flat angles C4'-P-C4' energy: -96.416 flat angles P-C4'-P energy: -73.619 tors. eta vs tors. theta energy: -141.370 Dist. restrs. and SS energy: 6.067 (S_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: 278 Temperature: 1.000000 Total energy: -1423.910350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.910350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.674365 (E_RNA) where: Base-Base interactions energy: -977.178 where: short stacking energy: -415.255 Base-Backbone interact. energy: -1.321 local terms energy: -454.175141 where: bonds (distance) C4'-P energy: -88.870 bonds (distance) P-C4' energy: -77.586 flat angles C4'-P-C4' energy: -96.002 flat angles P-C4'-P energy: -62.506 tors. eta vs tors. theta energy: -129.211 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1277.122292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.122292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.546758 (E_RNA) where: Base-Base interactions energy: -868.888 where: short stacking energy: -378.667 Base-Backbone interact. energy: -0.975 local terms energy: -409.683172 where: bonds (distance) C4'-P energy: -61.080 bonds (distance) P-C4' energy: -82.862 flat angles C4'-P-C4' energy: -95.041 flat angles P-C4'-P energy: -56.314 tors. eta vs tors. theta energy: -114.387 Dist. restrs. and SS energy: 2.424 (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: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1085.191357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.191357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.758728 (E_RNA) where: Base-Base interactions energy: -704.339 where: short stacking energy: -343.274 Base-Backbone interact. energy: 1.677 local terms energy: -383.096677 where: bonds (distance) C4'-P energy: -67.266 bonds (distance) P-C4' energy: -85.669 flat angles C4'-P-C4' energy: -84.115 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -97.768 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: 278 Temperature: 1.150000 Total energy: -1078.684318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.684318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.287850 (E_RNA) where: Base-Base interactions energy: -714.480 where: short stacking energy: -310.440 Base-Backbone interact. energy: -1.411 local terms energy: -367.396317 where: bonds (distance) C4'-P energy: -76.251 bonds (distance) P-C4' energy: -71.736 flat angles C4'-P-C4' energy: -83.264 flat angles P-C4'-P energy: -52.546 tors. eta vs tors. theta energy: -83.600 Dist. restrs. and SS energy: 4.604 (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: 278 Temperature: 1.200000 Total energy: -998.308533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.308533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.420146 (E_RNA) where: Base-Base interactions energy: -638.124 where: short stacking energy: -283.655 Base-Backbone interact. energy: -1.491 local terms energy: -361.805404 where: bonds (distance) C4'-P energy: -71.898 bonds (distance) P-C4' energy: -72.017 flat angles C4'-P-C4' energy: -79.849 flat angles P-C4'-P energy: -56.451 tors. eta vs tors. theta energy: -81.591 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: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -972.601071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.601071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.402365 (E_RNA) where: Base-Base interactions energy: -643.395 where: short stacking energy: -277.522 Base-Backbone interact. energy: -0.197 local terms energy: -332.810454 where: bonds (distance) C4'-P energy: -72.334 bonds (distance) P-C4' energy: -66.600 flat angles C4'-P-C4' energy: -66.654 flat angles P-C4'-P energy: -57.761 tors. eta vs tors. theta energy: -69.462 Dist. restrs. and SS energy: 3.801 (S_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: 278 Temperature: 1.300000 Total energy: -924.624684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.624684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.680756 (E_RNA) where: Base-Base interactions energy: -583.203 where: short stacking energy: -251.592 Base-Backbone interact. energy: -2.968 local terms energy: -343.509861 where: bonds (distance) C4'-P energy: -73.512 bonds (distance) P-C4' energy: -78.713 flat angles C4'-P-C4' energy: -69.531 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -78.083 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -876.598051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.598051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.050755 (E_RNA) where: Base-Base interactions energy: -561.550 where: short stacking energy: -224.074 Base-Backbone interact. energy: -2.844 local terms energy: -316.656725 where: bonds (distance) C4'-P energy: -71.371 bonds (distance) P-C4' energy: -73.913 flat angles C4'-P-C4' energy: -64.047 flat angles P-C4'-P energy: -52.658 tors. eta vs tors. theta energy: -54.668 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: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1578.346701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.346701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.961217 (E_RNA) where: Base-Base interactions energy: -1069.519 where: short stacking energy: -451.356 Base-Backbone interact. energy: -2.012 local terms energy: -512.430790 where: bonds (distance) C4'-P energy: -96.705 bonds (distance) P-C4' energy: -86.141 flat angles C4'-P-C4' energy: -104.606 flat angles P-C4'-P energy: -73.137 tors. eta vs tors. theta energy: -151.842 Dist. restrs. and SS energy: 5.615 (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: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1472.488391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.488391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.227146 (E_RNA) where: Base-Base interactions energy: -1020.722 where: short stacking energy: -407.574 Base-Backbone interact. energy: 0.996 local terms energy: -462.500721 where: bonds (distance) C4'-P energy: -90.065 bonds (distance) P-C4' energy: -76.897 flat angles C4'-P-C4' energy: -103.019 flat angles P-C4'-P energy: -65.748 tors. eta vs tors. theta energy: -126.772 Dist. restrs. and SS energy: 9.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1408.351508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.351508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.059204 (E_RNA) where: Base-Base interactions energy: -968.520 where: short stacking energy: -398.516 Base-Backbone interact. energy: 0.539 local terms energy: -447.078065 where: bonds (distance) C4'-P energy: -77.280 bonds (distance) P-C4' energy: -75.214 flat angles C4'-P-C4' energy: -95.488 flat angles P-C4'-P energy: -63.170 tors. eta vs tors. theta energy: -135.926 Dist. restrs. and SS energy: 6.708 (S_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: 279 Temperature: 1.050000 Total energy: -1274.853940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.853940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.103615 (E_RNA) where: Base-Base interactions energy: -825.918 where: short stacking energy: -364.875 Base-Backbone interact. energy: -0.151 local terms energy: -451.034135 where: bonds (distance) C4'-P energy: -87.479 bonds (distance) P-C4' energy: -91.265 flat angles C4'-P-C4' energy: -87.951 flat angles P-C4'-P energy: -68.856 tors. eta vs tors. theta energy: -115.483 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1116.217214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.217214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.811119 (E_RNA) where: Base-Base interactions energy: -718.621 where: short stacking energy: -332.253 Base-Backbone interact. energy: -1.152 local terms energy: -397.037985 where: bonds (distance) C4'-P energy: -77.679 bonds (distance) P-C4' energy: -70.826 flat angles C4'-P-C4' energy: -93.014 flat angles P-C4'-P energy: -54.129 tors. eta vs tors. theta energy: -101.392 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: 279 Temperature: 1.150000 Total energy: -1098.802901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.802901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.255186 (E_RNA) where: Base-Base interactions energy: -722.320 where: short stacking energy: -315.897 Base-Backbone interact. energy: -1.236 local terms energy: -377.699107 where: bonds (distance) C4'-P energy: -74.436 bonds (distance) P-C4' energy: -69.445 flat angles C4'-P-C4' energy: -74.754 flat angles P-C4'-P energy: -67.510 tors. eta vs tors. theta energy: -91.553 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1028.839521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.839521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.342916 (E_RNA) where: Base-Base interactions energy: -668.826 where: short stacking energy: -285.825 Base-Backbone interact. energy: -2.143 local terms energy: -359.374028 where: bonds (distance) C4'-P energy: -68.086 bonds (distance) P-C4' energy: -72.863 flat angles C4'-P-C4' energy: -84.916 flat angles P-C4'-P energy: -61.631 tors. eta vs tors. theta energy: -71.879 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -986.681737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.681737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.188602 (E_RNA) where: Base-Base interactions energy: -651.187 where: short stacking energy: -275.643 Base-Backbone interact. energy: -1.943 local terms energy: -336.058503 where: bonds (distance) C4'-P energy: -65.495 bonds (distance) P-C4' energy: -82.441 flat angles C4'-P-C4' energy: -69.405 flat angles P-C4'-P energy: -52.650 tors. eta vs tors. theta energy: -66.068 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -936.869639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.869639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.896249 (E_RNA) where: Base-Base interactions energy: -611.255 where: short stacking energy: -267.717 Base-Backbone interact. energy: 1.208 local terms energy: -329.848376 where: bonds (distance) C4'-P energy: -58.169 bonds (distance) P-C4' energy: -73.279 flat angles C4'-P-C4' energy: -73.781 flat angles P-C4'-P energy: -51.920 tors. eta vs tors. theta energy: -72.699 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: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -863.475880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.475880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.678071 (E_RNA) where: Base-Base interactions energy: -549.005 where: short stacking energy: -249.002 Base-Backbone interact. energy: -0.744 local terms energy: -320.929006 where: bonds (distance) C4'-P energy: -67.902 bonds (distance) P-C4' energy: -73.751 flat angles C4'-P-C4' energy: -80.970 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1560.835442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.835442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.053238 (E_RNA) where: Base-Base interactions energy: -1078.359 where: short stacking energy: -477.017 Base-Backbone interact. energy: -0.984 local terms energy: -485.710528 where: bonds (distance) C4'-P energy: -89.046 bonds (distance) P-C4' energy: -88.616 flat angles C4'-P-C4' energy: -94.253 flat angles P-C4'-P energy: -66.201 tors. eta vs tors. theta energy: -147.595 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1463.592655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.592655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.710766 (E_RNA) where: Base-Base interactions energy: -1009.534 where: short stacking energy: -421.010 Base-Backbone interact. energy: -1.864 local terms energy: -462.312840 where: bonds (distance) C4'-P energy: -79.993 bonds (distance) P-C4' energy: -81.536 flat angles C4'-P-C4' energy: -100.399 flat angles P-C4'-P energy: -66.393 tors. eta vs tors. theta energy: -133.993 Dist. restrs. and SS energy: 10.118 (S_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: 280 Temperature: 1.000000 Total energy: -1433.174326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.174326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.014249 (E_RNA) where: Base-Base interactions energy: -970.818 where: short stacking energy: -436.396 Base-Backbone interact. energy: -1.179 local terms energy: -469.016651 where: bonds (distance) C4'-P energy: -75.706 bonds (distance) P-C4' energy: -90.832 flat angles C4'-P-C4' energy: -103.154 flat angles P-C4'-P energy: -67.916 tors. eta vs tors. theta energy: -131.409 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1248.151858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.151858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.232539 (E_RNA) where: Base-Base interactions energy: -835.738 where: short stacking energy: -379.615 Base-Backbone interact. energy: -0.378 local terms energy: -414.116456 where: bonds (distance) C4'-P energy: -85.830 bonds (distance) P-C4' energy: -71.748 flat angles C4'-P-C4' energy: -89.618 flat angles P-C4'-P energy: -60.576 tors. eta vs tors. theta energy: -106.346 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1073.159487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.159487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.818091 (E_RNA) where: Base-Base interactions energy: -697.311 where: short stacking energy: -310.035 Base-Backbone interact. energy: -1.902 local terms energy: -376.604524 where: bonds (distance) C4'-P energy: -67.002 bonds (distance) P-C4' energy: -88.506 flat angles C4'-P-C4' energy: -84.778 flat angles P-C4'-P energy: -52.525 tors. eta vs tors. theta energy: -83.793 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: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1072.687629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.687629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.439514 (E_RNA) where: Base-Base interactions energy: -681.220 where: short stacking energy: -307.494 Base-Backbone interact. energy: -0.007 local terms energy: -392.212468 where: bonds (distance) C4'-P energy: -76.242 bonds (distance) P-C4' energy: -83.822 flat angles C4'-P-C4' energy: -83.394 flat angles P-C4'-P energy: -60.536 tors. eta vs tors. theta energy: -88.218 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: 280 Temperature: 1.200000 Total energy: -984.963030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.963030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.133439 (E_RNA) where: Base-Base interactions energy: -633.532 where: short stacking energy: -289.073 Base-Backbone interact. energy: -2.221 local terms energy: -354.380382 where: bonds (distance) C4'-P energy: -70.738 bonds (distance) P-C4' energy: -76.710 flat angles C4'-P-C4' energy: -76.919 flat angles P-C4'-P energy: -59.217 tors. eta vs tors. theta energy: -70.796 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: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -997.626660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.626660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.046573 (E_RNA) where: Base-Base interactions energy: -644.454 where: short stacking energy: -295.005 Base-Backbone interact. energy: -0.525 local terms energy: -355.067463 where: bonds (distance) C4'-P energy: -74.629 bonds (distance) P-C4' energy: -71.915 flat angles C4'-P-C4' energy: -77.984 flat angles P-C4'-P energy: -50.683 tors. eta vs tors. theta energy: -79.856 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: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -940.950190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.950190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.488694 (E_RNA) where: Base-Base interactions energy: -619.079 where: short stacking energy: -288.024 Base-Backbone interact. energy: -1.527 local terms energy: -322.882603 where: bonds (distance) C4'-P energy: -64.321 bonds (distance) P-C4' energy: -70.986 flat angles C4'-P-C4' energy: -72.119 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -70.253 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -870.298984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.298984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.227358 (E_RNA) where: Base-Base interactions energy: -579.072 where: short stacking energy: -251.520 Base-Backbone interact. energy: 1.282 local terms energy: -295.437121 where: bonds (distance) C4'-P energy: -56.837 bonds (distance) P-C4' energy: -60.724 flat angles C4'-P-C4' energy: -76.622 flat angles P-C4'-P energy: -47.818 tors. eta vs tors. theta energy: -53.437 Dist. restrs. and SS energy: 2.928 (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: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1541.467622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.467622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.315040 (E_RNA) where: Base-Base interactions energy: -1072.032 where: short stacking energy: -448.564 Base-Backbone interact. energy: -1.023 local terms energy: -472.260657 where: bonds (distance) C4'-P energy: -83.424 bonds (distance) P-C4' energy: -86.087 flat angles C4'-P-C4' energy: -94.025 flat angles P-C4'-P energy: -62.593 tors. eta vs tors. theta energy: -146.131 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1461.779813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.779813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.371710 (E_RNA) where: Base-Base interactions energy: -999.674 where: short stacking energy: -410.896 Base-Backbone interact. energy: -1.321 local terms energy: -471.376180 where: bonds (distance) C4'-P energy: -82.975 bonds (distance) P-C4' energy: -87.166 flat angles C4'-P-C4' energy: -96.061 flat angles P-C4'-P energy: -64.690 tors. eta vs tors. theta energy: -140.485 Dist. restrs. and SS energy: 10.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1408.816389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.816389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.926402 (E_RNA) where: Base-Base interactions energy: -963.653 where: short stacking energy: -425.675 Base-Backbone interact. energy: -2.194 local terms energy: -450.079583 where: bonds (distance) C4'-P energy: -88.468 bonds (distance) P-C4' energy: -73.044 flat angles C4'-P-C4' energy: -100.015 flat angles P-C4'-P energy: -62.571 tors. eta vs tors. theta energy: -125.982 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: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1293.017931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.017931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.574889 (E_RNA) where: Base-Base interactions energy: -885.794 where: short stacking energy: -391.290 Base-Backbone interact. energy: -1.885 local terms energy: -405.895913 where: bonds (distance) C4'-P energy: -73.536 bonds (distance) P-C4' energy: -75.123 flat angles C4'-P-C4' energy: -91.454 flat angles P-C4'-P energy: -46.860 tors. eta vs tors. theta energy: -118.923 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: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1105.497703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.497703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.258028 (E_RNA) where: Base-Base interactions energy: -718.207 where: short stacking energy: -321.690 Base-Backbone interact. energy: -0.787 local terms energy: -388.263685 where: bonds (distance) C4'-P energy: -71.707 bonds (distance) P-C4' energy: -71.474 flat angles C4'-P-C4' energy: -89.286 flat angles P-C4'-P energy: -62.692 tors. eta vs tors. theta energy: -93.104 Dist. restrs. and SS energy: 1.760 (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: 281 Temperature: 1.150000 Total energy: -1064.924721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.924721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.699936 (E_RNA) where: Base-Base interactions energy: -693.500 where: short stacking energy: -308.204 Base-Backbone interact. energy: -0.068 local terms energy: -373.131410 where: bonds (distance) C4'-P energy: -78.196 bonds (distance) P-C4' energy: -77.203 flat angles C4'-P-C4' energy: -83.447 flat angles P-C4'-P energy: -47.849 tors. eta vs tors. theta energy: -86.436 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: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1020.160495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.160495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.191303 (E_RNA) where: Base-Base interactions energy: -669.592 where: short stacking energy: -292.610 Base-Backbone interact. energy: -1.158 local terms energy: -352.441693 where: bonds (distance) C4'-P energy: -70.054 bonds (distance) P-C4' energy: -64.908 flat angles C4'-P-C4' energy: -79.308 flat angles P-C4'-P energy: -57.325 tors. eta vs tors. theta energy: -80.847 Dist. restrs. and SS energy: 3.031 (S_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: -986.812595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.812595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.475428 (E_RNA) where: Base-Base interactions energy: -638.012 where: short stacking energy: -283.114 Base-Backbone interact. energy: -1.310 local terms energy: -348.153698 where: bonds (distance) C4'-P energy: -64.318 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -91.177 flat angles P-C4'-P energy: -52.744 tors. eta vs tors. theta energy: -81.194 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: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -938.080549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.080549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.594774 (E_RNA) where: Base-Base interactions energy: -590.704 where: short stacking energy: -262.569 Base-Backbone interact. energy: -1.063 local terms energy: -348.828312 where: bonds (distance) C4'-P energy: -76.885 bonds (distance) P-C4' energy: -80.111 flat angles C4'-P-C4' energy: -69.070 flat angles P-C4'-P energy: -43.492 tors. eta vs tors. theta energy: -79.271 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: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -856.915491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.915491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.476072 (E_RNA) where: Base-Base interactions energy: -558.203 where: short stacking energy: -232.930 Base-Backbone interact. energy: 0.258 local terms energy: -302.531639 where: bonds (distance) C4'-P energy: -68.745 bonds (distance) P-C4' energy: -64.188 flat angles C4'-P-C4' energy: -58.299 flat angles P-C4'-P energy: -47.432 tors. eta vs tors. theta energy: -63.867 Dist. restrs. and SS energy: 3.561 (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: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1553.455200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.455200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.887822 (E_RNA) where: Base-Base interactions energy: -1061.229 where: short stacking energy: -461.612 Base-Backbone interact. energy: -1.568 local terms energy: -495.090914 where: bonds (distance) C4'-P energy: -92.068 bonds (distance) P-C4' energy: -94.075 flat angles C4'-P-C4' energy: -100.189 flat angles P-C4'-P energy: -66.424 tors. eta vs tors. theta energy: -142.335 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1481.181581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.181581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.840575 (E_RNA) where: Base-Base interactions energy: -1028.869 where: short stacking energy: -431.587 Base-Backbone interact. energy: -1.987 local terms energy: -458.984760 where: bonds (distance) C4'-P energy: -83.440 bonds (distance) P-C4' energy: -75.085 flat angles C4'-P-C4' energy: -98.457 flat angles P-C4'-P energy: -65.765 tors. eta vs tors. theta energy: -136.239 Dist. restrs. and SS energy: 8.659 (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: 282 Temperature: 1.000000 Total energy: -1433.601603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.601603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.611373 (E_RNA) where: Base-Base interactions energy: -987.708 where: short stacking energy: -427.844 Base-Backbone interact. energy: 1.317 local terms energy: -452.221181 where: bonds (distance) C4'-P energy: -78.475 bonds (distance) P-C4' energy: -74.814 flat angles C4'-P-C4' energy: -94.062 flat angles P-C4'-P energy: -71.070 tors. eta vs tors. theta energy: -133.800 Dist. restrs. and SS energy: 5.010 (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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1304.747596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.747596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.462598 (E_RNA) where: Base-Base interactions energy: -884.759 where: short stacking energy: -389.144 Base-Backbone interact. energy: -2.294 local terms energy: -418.410024 where: bonds (distance) C4'-P energy: -81.057 bonds (distance) P-C4' energy: -86.701 flat angles C4'-P-C4' energy: -88.142 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -119.274 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: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1092.213249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.213249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.763529 (E_RNA) where: Base-Base interactions energy: -701.736 where: short stacking energy: -323.212 Base-Backbone interact. energy: -1.016 local terms energy: -390.011374 where: bonds (distance) C4'-P energy: -83.839 bonds (distance) P-C4' energy: -84.925 flat angles C4'-P-C4' energy: -86.594 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -85.494 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: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1045.340713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.340713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.593265 (E_RNA) where: Base-Base interactions energy: -657.726 where: short stacking energy: -304.557 Base-Backbone interact. energy: -1.803 local terms energy: -387.063974 where: bonds (distance) C4'-P energy: -72.826 bonds (distance) P-C4' energy: -81.993 flat angles C4'-P-C4' energy: -94.389 flat angles P-C4'-P energy: -50.762 tors. eta vs tors. theta energy: -87.094 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1013.842845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.842845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.491687 (E_RNA) where: Base-Base interactions energy: -644.047 where: short stacking energy: -276.830 Base-Backbone interact. energy: -2.199 local terms energy: -370.245821 where: bonds (distance) C4'-P energy: -83.685 bonds (distance) P-C4' energy: -80.853 flat angles C4'-P-C4' energy: -91.004 flat angles P-C4'-P energy: -44.397 tors. eta vs tors. theta energy: -70.307 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: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -989.595391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.595391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.188164 (E_RNA) where: Base-Base interactions energy: -652.791 where: short stacking energy: -295.377 Base-Backbone interact. energy: 1.254 local terms energy: -338.651857 where: bonds (distance) C4'-P energy: -69.599 bonds (distance) P-C4' energy: -70.374 flat angles C4'-P-C4' energy: -77.870 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -75.909 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: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -901.006545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.006545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.818525 (E_RNA) where: Base-Base interactions energy: -601.536 where: short stacking energy: -263.768 Base-Backbone interact. energy: 1.609 local terms energy: -304.892065 where: bonds (distance) C4'-P energy: -60.387 bonds (distance) P-C4' energy: -68.952 flat angles C4'-P-C4' energy: -66.823 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -73.689 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -925.460338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.460338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.302566 (E_RNA) where: Base-Base interactions energy: -608.196 where: short stacking energy: -256.920 Base-Backbone interact. energy: -1.756 local terms energy: -316.350548 where: bonds (distance) C4'-P energy: -74.362 bonds (distance) P-C4' energy: -62.401 flat angles C4'-P-C4' energy: -72.097 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -65.271 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: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1548.706234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.706234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.364908 (E_RNA) where: Base-Base interactions energy: -1071.211 where: short stacking energy: -444.215 Base-Backbone interact. energy: -0.906 local terms energy: -482.247748 where: bonds (distance) C4'-P energy: -84.711 bonds (distance) P-C4' energy: -81.372 flat angles C4'-P-C4' energy: -102.075 flat angles P-C4'-P energy: -68.868 tors. eta vs tors. theta energy: -145.222 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1449.126522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.126522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.069458 (E_RNA) where: Base-Base interactions energy: -985.448 where: short stacking energy: -416.457 Base-Backbone interact. energy: -0.261 local terms energy: -472.360790 where: bonds (distance) C4'-P energy: -84.913 bonds (distance) P-C4' energy: -90.121 flat angles C4'-P-C4' energy: -100.532 flat angles P-C4'-P energy: -64.456 tors. eta vs tors. theta energy: -132.339 Dist. restrs. and SS energy: 8.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1428.426830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.426830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.080635 (E_RNA) where: Base-Base interactions energy: -982.525 where: short stacking energy: -414.501 Base-Backbone interact. energy: -2.056 local terms energy: -450.499907 where: bonds (distance) C4'-P energy: -81.158 bonds (distance) P-C4' energy: -87.835 flat angles C4'-P-C4' energy: -91.838 flat angles P-C4'-P energy: -62.604 tors. eta vs tors. theta energy: -127.066 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1281.983601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.983601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.384778 (E_RNA) where: Base-Base interactions energy: -872.797 where: short stacking energy: -374.390 Base-Backbone interact. energy: -0.493 local terms energy: -410.094866 where: bonds (distance) C4'-P energy: -74.965 bonds (distance) P-C4' energy: -58.664 flat angles C4'-P-C4' energy: -88.573 flat angles P-C4'-P energy: -68.968 tors. eta vs tors. theta energy: -118.925 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1082.225255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.225255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.433246 (E_RNA) where: Base-Base interactions energy: -726.929 where: short stacking energy: -327.447 Base-Backbone interact. energy: -0.370 local terms energy: -356.133992 where: bonds (distance) C4'-P energy: -68.554 bonds (distance) P-C4' energy: -69.830 flat angles C4'-P-C4' energy: -80.349 flat angles P-C4'-P energy: -51.505 tors. eta vs tors. theta energy: -85.895 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1069.359446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.359446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.107824 (E_RNA) where: Base-Base interactions energy: -690.354 where: short stacking energy: -322.177 Base-Backbone interact. energy: 0.344 local terms energy: -380.098697 where: bonds (distance) C4'-P energy: -76.781 bonds (distance) P-C4' energy: -86.506 flat angles C4'-P-C4' energy: -86.787 flat angles P-C4'-P energy: -45.363 tors. eta vs tors. theta energy: -84.661 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -967.850584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.850584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.699217 (E_RNA) where: Base-Base interactions energy: -631.464 where: short stacking energy: -275.208 Base-Backbone interact. energy: -1.052 local terms energy: -342.182841 where: bonds (distance) C4'-P energy: -73.535 bonds (distance) P-C4' energy: -67.147 flat angles C4'-P-C4' energy: -74.514 flat angles P-C4'-P energy: -56.302 tors. eta vs tors. theta energy: -70.686 Dist. restrs. and SS energy: 6.849 (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: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -923.720618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.720618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.483579 (E_RNA) where: Base-Base interactions energy: -613.565 where: short stacking energy: -272.050 Base-Backbone interact. energy: -0.146 local terms energy: -311.772701 where: bonds (distance) C4'-P energy: -63.292 bonds (distance) P-C4' energy: -63.724 flat angles C4'-P-C4' energy: -80.304 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -60.128 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -926.162952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.162952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.445721 (E_RNA) where: Base-Base interactions energy: -584.956 where: short stacking energy: -268.953 Base-Backbone interact. energy: 0.965 local terms energy: -343.455168 where: bonds (distance) C4'-P energy: -72.834 bonds (distance) P-C4' energy: -83.427 flat angles C4'-P-C4' energy: -83.314 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -71.846 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -917.624487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.624487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.333760 (E_RNA) where: Base-Base interactions energy: -580.810 where: short stacking energy: -258.014 Base-Backbone interact. energy: -1.836 local terms energy: -336.687813 where: bonds (distance) C4'-P energy: -70.270 bonds (distance) P-C4' energy: -82.707 flat angles C4'-P-C4' energy: -80.066 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -62.519 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: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1560.213447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.213447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.097298 (E_RNA) where: Base-Base interactions energy: -1064.681 where: short stacking energy: -463.227 Base-Backbone interact. energy: -0.293 local terms energy: -500.123803 where: bonds (distance) C4'-P energy: -87.670 bonds (distance) P-C4' energy: -89.785 flat angles C4'-P-C4' energy: -109.892 flat angles P-C4'-P energy: -67.763 tors. eta vs tors. theta energy: -145.014 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1461.908709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.908709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.955630 (E_RNA) where: Base-Base interactions energy: -1020.742 where: short stacking energy: -424.457 Base-Backbone interact. energy: -0.650 local terms energy: -450.563977 where: bonds (distance) C4'-P energy: -83.441 bonds (distance) P-C4' energy: -78.476 flat angles C4'-P-C4' energy: -89.098 flat angles P-C4'-P energy: -68.003 tors. eta vs tors. theta energy: -131.546 Dist. restrs. and SS energy: 10.047 (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: 284 Temperature: 1.000000 Total energy: -1416.733581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.733581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.627924 (E_RNA) where: Base-Base interactions energy: -983.085 where: short stacking energy: -426.001 Base-Backbone interact. energy: 0.084 local terms energy: -440.626203 where: bonds (distance) C4'-P energy: -84.181 bonds (distance) P-C4' energy: -71.278 flat angles C4'-P-C4' energy: -92.789 flat angles P-C4'-P energy: -65.132 tors. eta vs tors. theta energy: -127.245 Dist. restrs. and SS energy: 6.894 (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: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1284.177907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.177907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.953982 (E_RNA) where: Base-Base interactions energy: -863.741 where: short stacking energy: -364.800 Base-Backbone interact. energy: -1.488 local terms energy: -420.725373 where: bonds (distance) C4'-P energy: -75.863 bonds (distance) P-C4' energy: -77.897 flat angles C4'-P-C4' energy: -98.837 flat angles P-C4'-P energy: -56.593 tors. eta vs tors. theta energy: -111.534 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1079.326417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.326417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.445098 (E_RNA) where: Base-Base interactions energy: -683.499 where: short stacking energy: -305.226 Base-Backbone interact. energy: -3.111 local terms energy: -393.834388 where: bonds (distance) C4'-P energy: -91.875 bonds (distance) P-C4' energy: -80.308 flat angles C4'-P-C4' energy: -79.418 flat angles P-C4'-P energy: -60.309 tors. eta vs tors. theta energy: -81.926 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1067.306088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.306088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.547030 (E_RNA) where: Base-Base interactions energy: -687.754 where: short stacking energy: -311.820 Base-Backbone interact. energy: -0.978 local terms energy: -380.814133 where: bonds (distance) C4'-P energy: -74.180 bonds (distance) P-C4' energy: -64.876 flat angles C4'-P-C4' energy: -92.702 flat angles P-C4'-P energy: -59.288 tors. eta vs tors. theta energy: -89.768 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: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -982.808204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.808204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.181202 (E_RNA) where: Base-Base interactions energy: -638.369 where: short stacking energy: -275.026 Base-Backbone interact. energy: -2.267 local terms energy: -347.545028 where: bonds (distance) C4'-P energy: -79.489 bonds (distance) P-C4' energy: -62.479 flat angles C4'-P-C4' energy: -72.906 flat angles P-C4'-P energy: -54.372 tors. eta vs tors. theta energy: -78.299 Dist. restrs. and SS energy: 5.373 (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: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -930.883489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.883489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.498154 (E_RNA) where: Base-Base interactions energy: -597.751 where: short stacking energy: -274.267 Base-Backbone interact. energy: -1.952 local terms energy: -336.795287 where: bonds (distance) C4'-P energy: -70.582 bonds (distance) P-C4' energy: -73.704 flat angles C4'-P-C4' energy: -69.951 flat angles P-C4'-P energy: -47.532 tors. eta vs tors. theta energy: -75.027 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -953.185943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.185943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.171760 (E_RNA) where: Base-Base interactions energy: -614.341 where: short stacking energy: -263.790 Base-Backbone interact. energy: -0.237 local terms energy: -339.593759 where: bonds (distance) C4'-P energy: -76.814 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -78.801 flat angles P-C4'-P energy: -63.505 tors. eta vs tors. theta energy: -68.255 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -884.003866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.003866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.078809 (E_RNA) where: Base-Base interactions energy: -606.727 where: short stacking energy: -264.096 Base-Backbone interact. energy: 3.415 local terms energy: -284.766717 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -74.715 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -65.632 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1556.324174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.324174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.178136 (E_RNA) where: Base-Base interactions energy: -1069.406 where: short stacking energy: -437.823 Base-Backbone interact. energy: 0.984 local terms energy: -492.756005 where: bonds (distance) C4'-P energy: -92.633 bonds (distance) P-C4' energy: -88.037 flat angles C4'-P-C4' energy: -101.860 flat angles P-C4'-P energy: -69.940 tors. eta vs tors. theta energy: -140.286 Dist. restrs. and SS energy: 4.854 (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: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1482.027040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.027040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.303289 (E_RNA) where: Base-Base interactions energy: -1011.581 where: short stacking energy: -423.868 Base-Backbone interact. energy: -1.085 local terms energy: -478.637340 where: bonds (distance) C4'-P energy: -82.476 bonds (distance) P-C4' energy: -84.034 flat angles C4'-P-C4' energy: -95.366 flat angles P-C4'-P energy: -77.109 tors. eta vs tors. theta energy: -139.651 Dist. restrs. and SS energy: 9.276 (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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1427.967311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.967311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.510434 (E_RNA) where: Base-Base interactions energy: -988.461 where: short stacking energy: -407.174 Base-Backbone interact. energy: 0.170 local terms energy: -446.219092 where: bonds (distance) C4'-P energy: -84.647 bonds (distance) P-C4' energy: -75.898 flat angles C4'-P-C4' energy: -97.931 flat angles P-C4'-P energy: -60.255 tors. eta vs tors. theta energy: -127.489 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1299.810560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.810560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.442755 (E_RNA) where: Base-Base interactions energy: -867.052 where: short stacking energy: -383.931 Base-Backbone interact. energy: -1.213 local terms energy: -433.177466 where: bonds (distance) C4'-P energy: -85.777 bonds (distance) P-C4' energy: -81.491 flat angles C4'-P-C4' energy: -96.163 flat angles P-C4'-P energy: -58.700 tors. eta vs tors. theta energy: -111.047 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1084.407363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.407363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.011556 (E_RNA) where: Base-Base interactions energy: -692.688 where: short stacking energy: -294.365 Base-Backbone interact. energy: -1.416 local terms energy: -390.907745 where: bonds (distance) C4'-P energy: -81.975 bonds (distance) P-C4' energy: -80.000 flat angles C4'-P-C4' energy: -80.783 flat angles P-C4'-P energy: -57.613 tors. eta vs tors. theta energy: -90.536 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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1034.447833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.447833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.177826 (E_RNA) where: Base-Base interactions energy: -675.841 where: short stacking energy: -280.592 Base-Backbone interact. energy: -2.674 local terms energy: -360.663314 where: bonds (distance) C4'-P energy: -75.134 bonds (distance) P-C4' energy: -79.798 flat angles C4'-P-C4' energy: -79.238 flat angles P-C4'-P energy: -50.969 tors. eta vs tors. theta energy: -75.525 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1024.454204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.454204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.326413 (E_RNA) where: Base-Base interactions energy: -671.072 where: short stacking energy: -305.813 Base-Backbone interact. energy: -2.443 local terms energy: -352.811199 where: bonds (distance) C4'-P energy: -72.575 bonds (distance) P-C4' energy: -74.254 flat angles C4'-P-C4' energy: -76.528 flat angles P-C4'-P energy: -47.410 tors. eta vs tors. theta energy: -82.043 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: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -949.176341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.176341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.231904 (E_RNA) where: Base-Base interactions energy: -617.314 where: short stacking energy: -274.251 Base-Backbone interact. energy: 0.601 local terms energy: -333.518710 where: bonds (distance) C4'-P energy: -64.525 bonds (distance) P-C4' energy: -84.674 flat angles C4'-P-C4' energy: -80.214 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -63.572 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -938.595877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.595877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.916074 (E_RNA) where: Base-Base interactions energy: -650.965 where: short stacking energy: -297.409 Base-Backbone interact. energy: 4.170 local terms energy: -296.120589 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -66.202 flat angles C4'-P-C4' energy: -69.049 flat angles P-C4'-P energy: -42.621 tors. eta vs tors. theta energy: -68.390 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -893.767644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.767644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.683786 (E_RNA) where: Base-Base interactions energy: -581.325 where: short stacking energy: -260.832 Base-Backbone interact. energy: -0.941 local terms energy: -312.417677 where: bonds (distance) C4'-P energy: -68.661 bonds (distance) P-C4' energy: -59.339 flat angles C4'-P-C4' energy: -65.680 flat angles P-C4'-P energy: -54.639 tors. eta vs tors. theta energy: -64.100 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: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1548.668554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.668554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.525675 (E_RNA) where: Base-Base interactions energy: -1079.355 where: short stacking energy: -456.447 Base-Backbone interact. energy: -0.804 local terms energy: -472.367159 where: bonds (distance) C4'-P energy: -84.000 bonds (distance) P-C4' energy: -87.254 flat angles C4'-P-C4' energy: -93.141 flat angles P-C4'-P energy: -61.300 tors. eta vs tors. theta energy: -146.673 Dist. restrs. and SS energy: 3.857 (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: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1490.749105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.749105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.416789 (E_RNA) where: Base-Base interactions energy: -1042.403 where: short stacking energy: -442.637 Base-Backbone interact. energy: -0.604 local terms energy: -457.409689 where: bonds (distance) C4'-P energy: -78.129 bonds (distance) P-C4' energy: -80.626 flat angles C4'-P-C4' energy: -95.195 flat angles P-C4'-P energy: -70.363 tors. eta vs tors. theta energy: -133.097 Dist. restrs. and SS energy: 9.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1428.935626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.935626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.108080 (E_RNA) where: Base-Base interactions energy: -982.903 where: short stacking energy: -403.894 Base-Backbone interact. energy: -0.552 local terms energy: -451.653700 where: bonds (distance) C4'-P energy: -73.101 bonds (distance) P-C4' energy: -92.838 flat angles C4'-P-C4' energy: -89.361 flat angles P-C4'-P energy: -64.854 tors. eta vs tors. theta energy: -131.499 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1292.336571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.336571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.801327 (E_RNA) where: Base-Base interactions energy: -869.495 where: short stacking energy: -374.037 Base-Backbone interact. energy: -2.759 local terms energy: -420.547013 where: bonds (distance) C4'-P energy: -79.305 bonds (distance) P-C4' energy: -87.219 flat angles C4'-P-C4' energy: -84.293 flat angles P-C4'-P energy: -63.395 tors. eta vs tors. theta energy: -106.334 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1094.732526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.732526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.164725 (E_RNA) where: Base-Base interactions energy: -716.030 where: short stacking energy: -339.612 Base-Backbone interact. energy: 0.730 local terms energy: -380.864922 where: bonds (distance) C4'-P energy: -77.329 bonds (distance) P-C4' energy: -75.468 flat angles C4'-P-C4' energy: -85.670 flat angles P-C4'-P energy: -56.286 tors. eta vs tors. theta energy: -86.112 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: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1024.522285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.522285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.232475 (E_RNA) where: Base-Base interactions energy: -657.224 where: short stacking energy: -302.582 Base-Backbone interact. energy: -2.118 local terms energy: -365.890360 where: bonds (distance) C4'-P energy: -71.926 bonds (distance) P-C4' energy: -70.862 flat angles C4'-P-C4' energy: -80.019 flat angles P-C4'-P energy: -59.418 tors. eta vs tors. theta energy: -83.666 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: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1017.979996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.979996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.172155 (E_RNA) where: Base-Base interactions energy: -649.649 where: short stacking energy: -293.073 Base-Backbone interact. energy: -0.719 local terms energy: -372.804438 where: bonds (distance) C4'-P energy: -77.120 bonds (distance) P-C4' energy: -72.564 flat angles C4'-P-C4' energy: -90.752 flat angles P-C4'-P energy: -61.351 tors. eta vs tors. theta energy: -71.017 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -995.562435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.562435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.317922 (E_RNA) where: Base-Base interactions energy: -649.176 where: short stacking energy: -292.508 Base-Backbone interact. energy: -0.727 local terms energy: -346.415135 where: bonds (distance) C4'-P energy: -70.256 bonds (distance) P-C4' energy: -76.293 flat angles C4'-P-C4' energy: -71.803 flat angles P-C4'-P energy: -53.557 tors. eta vs tors. theta energy: -74.506 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -915.260021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.260021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.266129 (E_RNA) where: Base-Base interactions energy: -594.141 where: short stacking energy: -259.863 Base-Backbone interact. energy: 3.864 local terms energy: -325.989069 where: bonds (distance) C4'-P energy: -74.510 bonds (distance) P-C4' energy: -72.699 flat angles C4'-P-C4' energy: -69.676 flat angles P-C4'-P energy: -51.814 tors. eta vs tors. theta energy: -57.290 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: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -862.055827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.055827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.709329 (E_RNA) where: Base-Base interactions energy: -546.444 where: short stacking energy: -230.760 Base-Backbone interact. energy: -0.444 local terms energy: -320.820727 where: bonds (distance) C4'-P energy: -67.055 bonds (distance) P-C4' energy: -63.886 flat angles C4'-P-C4' energy: -76.657 flat angles P-C4'-P energy: -55.584 tors. eta vs tors. theta energy: -57.639 Dist. restrs. and SS energy: 5.654 (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: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1570.378576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.378576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.146528 (E_RNA) where: Base-Base interactions energy: -1091.405 where: short stacking energy: -472.438 Base-Backbone interact. energy: -1.134 local terms energy: -481.607678 where: bonds (distance) C4'-P energy: -86.813 bonds (distance) P-C4' energy: -82.608 flat angles C4'-P-C4' energy: -92.012 flat angles P-C4'-P energy: -71.882 tors. eta vs tors. theta energy: -148.293 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1481.740677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.740677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.771499 (E_RNA) where: Base-Base interactions energy: -1028.945 where: short stacking energy: -449.945 Base-Backbone interact. energy: 2.137 local terms energy: -463.963734 where: bonds (distance) C4'-P energy: -82.503 bonds (distance) P-C4' energy: -87.262 flat angles C4'-P-C4' energy: -95.891 flat angles P-C4'-P energy: -60.018 tors. eta vs tors. theta energy: -138.289 Dist. restrs. and SS energy: 9.031 (S_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: 287 Temperature: 1.000000 Total energy: -1430.366005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.366005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.658721 (E_RNA) where: Base-Base interactions energy: -974.075 where: short stacking energy: -406.298 Base-Backbone interact. energy: 1.857 local terms energy: -464.440444 where: bonds (distance) C4'-P energy: -76.921 bonds (distance) P-C4' energy: -80.822 flat angles C4'-P-C4' energy: -103.067 flat angles P-C4'-P energy: -75.599 tors. eta vs tors. theta energy: -128.031 Dist. restrs. and SS energy: 6.293 (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: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1280.821844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.821844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.023379 (E_RNA) where: Base-Base interactions energy: -844.569 where: short stacking energy: -382.762 Base-Backbone interact. energy: -2.769 local terms energy: -434.685463 where: bonds (distance) C4'-P energy: -75.904 bonds (distance) P-C4' energy: -79.911 flat angles C4'-P-C4' energy: -94.832 flat angles P-C4'-P energy: -62.821 tors. eta vs tors. theta energy: -121.218 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: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1089.799316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.799316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.552648 (E_RNA) where: Base-Base interactions energy: -723.149 where: short stacking energy: -337.735 Base-Backbone interact. energy: 1.039 local terms energy: -368.442553 where: bonds (distance) C4'-P energy: -68.188 bonds (distance) P-C4' energy: -84.654 flat angles C4'-P-C4' energy: -81.882 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -87.369 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1093.613352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.613352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.961111 (E_RNA) where: Base-Base interactions energy: -702.162 where: short stacking energy: -317.576 Base-Backbone interact. energy: -0.260 local terms energy: -393.538984 where: bonds (distance) C4'-P energy: -75.605 bonds (distance) P-C4' energy: -84.885 flat angles C4'-P-C4' energy: -88.652 flat angles P-C4'-P energy: -58.518 tors. eta vs tors. theta energy: -85.879 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: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1020.444545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.444545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.857085 (E_RNA) where: Base-Base interactions energy: -665.135 where: short stacking energy: -294.223 Base-Backbone interact. energy: -1.909 local terms energy: -354.812870 where: bonds (distance) C4'-P energy: -73.362 bonds (distance) P-C4' energy: -75.176 flat angles C4'-P-C4' energy: -80.719 flat angles P-C4'-P energy: -51.339 tors. eta vs tors. theta energy: -74.216 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: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -927.683547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.683547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.278256 (E_RNA) where: Base-Base interactions energy: -600.604 where: short stacking energy: -259.852 Base-Backbone interact. energy: -0.604 local terms energy: -329.070457 where: bonds (distance) C4'-P energy: -64.153 bonds (distance) P-C4' energy: -70.294 flat angles C4'-P-C4' energy: -80.046 flat angles P-C4'-P energy: -47.740 tors. eta vs tors. theta energy: -66.838 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: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -902.466360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.466360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.806767 (E_RNA) where: Base-Base interactions energy: -600.305 where: short stacking energy: -253.084 Base-Backbone interact. energy: 1.138 local terms energy: -304.639899 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -76.528 flat angles C4'-P-C4' energy: -68.634 flat angles P-C4'-P energy: -49.536 tors. eta vs tors. theta energy: -56.598 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -904.827965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.827965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.179049 (E_RNA) where: Base-Base interactions energy: -607.048 where: short stacking energy: -271.802 Base-Backbone interact. energy: 0.922 local terms energy: -304.052670 where: bonds (distance) C4'-P energy: -57.665 bonds (distance) P-C4' energy: -60.356 flat angles C4'-P-C4' energy: -64.004 flat angles P-C4'-P energy: -44.487 tors. eta vs tors. theta energy: -77.540 Dist. restrs. and SS energy: 5.351 (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: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1543.332686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.332686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.946345 (E_RNA) where: Base-Base interactions energy: -1080.126 where: short stacking energy: -457.696 Base-Backbone interact. energy: -1.099 local terms energy: -467.720877 where: bonds (distance) C4'-P energy: -77.986 bonds (distance) P-C4' energy: -87.194 flat angles C4'-P-C4' energy: -96.466 flat angles P-C4'-P energy: -60.490 tors. eta vs tors. theta energy: -145.586 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1455.134409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.134409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.425881 (E_RNA) where: Base-Base interactions energy: -994.003 where: short stacking energy: -424.275 Base-Backbone interact. energy: 0.630 local terms energy: -468.053347 where: bonds (distance) C4'-P energy: -85.896 bonds (distance) P-C4' energy: -94.748 flat angles C4'-P-C4' energy: -95.687 flat angles P-C4'-P energy: -58.455 tors. eta vs tors. theta energy: -133.267 Dist. restrs. and SS energy: 6.291 (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: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1418.923466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.923466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.697371 (E_RNA) where: Base-Base interactions energy: -975.241 where: short stacking energy: -404.772 Base-Backbone interact. energy: 0.440 local terms energy: -449.896174 where: bonds (distance) C4'-P energy: -77.690 bonds (distance) P-C4' energy: -79.135 flat angles C4'-P-C4' energy: -92.819 flat angles P-C4'-P energy: -71.264 tors. eta vs tors. theta energy: -128.989 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1292.457958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.457958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.041602 (E_RNA) where: Base-Base interactions energy: -871.377 where: short stacking energy: -395.651 Base-Backbone interact. energy: -1.420 local terms energy: -420.244636 where: bonds (distance) C4'-P energy: -72.024 bonds (distance) P-C4' energy: -85.094 flat angles C4'-P-C4' energy: -85.099 flat angles P-C4'-P energy: -55.962 tors. eta vs tors. theta energy: -122.066 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: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1110.774091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.774091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.918223 (E_RNA) where: Base-Base interactions energy: -719.806 where: short stacking energy: -328.255 Base-Backbone interact. energy: 0.258 local terms energy: -393.370616 where: bonds (distance) C4'-P energy: -64.781 bonds (distance) P-C4' energy: -91.120 flat angles C4'-P-C4' energy: -82.516 flat angles P-C4'-P energy: -53.320 tors. eta vs tors. theta energy: -101.634 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: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1086.996701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.996701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.535307 (E_RNA) where: Base-Base interactions energy: -695.634 where: short stacking energy: -305.783 Base-Backbone interact. energy: -1.645 local terms energy: -391.256431 where: bonds (distance) C4'-P energy: -73.551 bonds (distance) P-C4' energy: -74.977 flat angles C4'-P-C4' energy: -87.039 flat angles P-C4'-P energy: -63.486 tors. eta vs tors. theta energy: -92.203 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1000.849746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.849746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.388070 (E_RNA) where: Base-Base interactions energy: -653.155 where: short stacking energy: -297.622 Base-Backbone interact. energy: -0.302 local terms energy: -348.931823 where: bonds (distance) C4'-P energy: -76.787 bonds (distance) P-C4' energy: -78.975 flat angles C4'-P-C4' energy: -71.732 flat angles P-C4'-P energy: -53.889 tors. eta vs tors. theta energy: -67.549 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -956.384341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.384341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.418084 (E_RNA) where: Base-Base interactions energy: -619.204 where: short stacking energy: -273.698 Base-Backbone interact. energy: -2.183 local terms energy: -337.030945 where: bonds (distance) C4'-P energy: -66.464 bonds (distance) P-C4' energy: -62.367 flat angles C4'-P-C4' energy: -86.727 flat angles P-C4'-P energy: -49.700 tors. eta vs tors. theta energy: -71.774 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -918.037359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.037359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.105961 (E_RNA) where: Base-Base interactions energy: -574.161 where: short stacking energy: -248.408 Base-Backbone interact. energy: -1.271 local terms energy: -346.674080 where: bonds (distance) C4'-P energy: -67.228 bonds (distance) P-C4' energy: -74.251 flat angles C4'-P-C4' energy: -86.508 flat angles P-C4'-P energy: -55.098 tors. eta vs tors. theta energy: -63.589 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -894.628016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.628016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.698198 (E_RNA) where: Base-Base interactions energy: -586.120 where: short stacking energy: -261.518 Base-Backbone interact. energy: 4.202 local terms energy: -314.779977 where: bonds (distance) C4'-P energy: -57.831 bonds (distance) P-C4' energy: -77.661 flat angles C4'-P-C4' energy: -70.736 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -71.176 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1552.962288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.962288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.282332 (E_RNA) where: Base-Base interactions energy: -1093.405 where: short stacking energy: -473.153 Base-Backbone interact. energy: 1.088 local terms energy: -465.965436 where: bonds (distance) C4'-P energy: -81.029 bonds (distance) P-C4' energy: -78.639 flat angles C4'-P-C4' energy: -99.860 flat angles P-C4'-P energy: -66.041 tors. eta vs tors. theta energy: -140.397 Dist. restrs. and SS energy: 5.320 (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: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1471.581390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.581390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.686743 (E_RNA) where: Base-Base interactions energy: -1007.584 where: short stacking energy: -426.242 Base-Backbone interact. energy: -1.178 local terms energy: -471.925375 where: bonds (distance) C4'-P energy: -86.916 bonds (distance) P-C4' energy: -82.537 flat angles C4'-P-C4' energy: -106.040 flat angles P-C4'-P energy: -58.444 tors. eta vs tors. theta energy: -137.988 Dist. restrs. and SS energy: 9.105 (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: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1401.195162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.195162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.873809 (E_RNA) where: Base-Base interactions energy: -962.844 where: short stacking energy: -403.396 Base-Backbone interact. energy: -0.969 local terms energy: -444.061303 where: bonds (distance) C4'-P energy: -81.414 bonds (distance) P-C4' energy: -79.314 flat angles C4'-P-C4' energy: -99.664 flat angles P-C4'-P energy: -59.182 tors. eta vs tors. theta energy: -124.488 Dist. restrs. and SS energy: 6.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1279.291394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.291394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.476620 (E_RNA) where: Base-Base interactions energy: -859.240 where: short stacking energy: -364.560 Base-Backbone interact. energy: -3.039 local terms energy: -418.198225 where: bonds (distance) C4'-P energy: -72.434 bonds (distance) P-C4' energy: -90.747 flat angles C4'-P-C4' energy: -89.200 flat angles P-C4'-P energy: -65.407 tors. eta vs tors. theta energy: -100.410 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1118.540294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.540294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.476337 (E_RNA) where: Base-Base interactions energy: -722.164 where: short stacking energy: -310.049 Base-Backbone interact. energy: -1.489 local terms energy: -396.823299 where: bonds (distance) C4'-P energy: -68.512 bonds (distance) P-C4' energy: -87.200 flat angles C4'-P-C4' energy: -92.325 flat angles P-C4'-P energy: -58.385 tors. eta vs tors. theta energy: -90.402 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: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1023.706969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.706969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.916395 (E_RNA) where: Base-Base interactions energy: -657.572 where: short stacking energy: -305.917 Base-Backbone interact. energy: 1.712 local terms energy: -368.056750 where: bonds (distance) C4'-P energy: -69.554 bonds (distance) P-C4' energy: -78.502 flat angles C4'-P-C4' energy: -87.924 flat angles P-C4'-P energy: -50.584 tors. eta vs tors. theta energy: -81.492 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: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1010.514295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.514295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.659131 (E_RNA) where: Base-Base interactions energy: -656.910 where: short stacking energy: -304.492 Base-Backbone interact. energy: 2.781 local terms energy: -357.529595 where: bonds (distance) C4'-P energy: -63.325 bonds (distance) P-C4' energy: -76.147 flat angles C4'-P-C4' energy: -84.133 flat angles P-C4'-P energy: -48.242 tors. eta vs tors. theta energy: -85.682 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -953.577222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.577222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.417298 (E_RNA) where: Base-Base interactions energy: -599.106 where: short stacking energy: -244.066 Base-Backbone interact. energy: -1.826 local terms energy: -356.484430 where: bonds (distance) C4'-P energy: -80.646 bonds (distance) P-C4' energy: -78.315 flat angles C4'-P-C4' energy: -83.077 flat angles P-C4'-P energy: -50.072 tors. eta vs tors. theta energy: -64.374 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -915.654285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.654285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.120853 (E_RNA) where: Base-Base interactions energy: -600.572 where: short stacking energy: -259.067 Base-Backbone interact. energy: 0.536 local terms energy: -321.084961 where: bonds (distance) C4'-P energy: -76.870 bonds (distance) P-C4' energy: -79.000 flat angles C4'-P-C4' energy: -62.259 flat angles P-C4'-P energy: -40.318 tors. eta vs tors. theta energy: -62.638 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -882.353289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.353289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.316834 (E_RNA) where: Base-Base interactions energy: -591.344 where: short stacking energy: -250.270 Base-Backbone interact. energy: 4.400 local terms energy: -296.373233 where: bonds (distance) C4'-P energy: -68.339 bonds (distance) P-C4' energy: -64.149 flat angles C4'-P-C4' energy: -67.732 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -60.746 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: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1556.583416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.583416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.379029 (E_RNA) where: Base-Base interactions energy: -1078.918 where: short stacking energy: -460.558 Base-Backbone interact. energy: -0.926 local terms energy: -480.535649 where: bonds (distance) C4'-P energy: -91.453 bonds (distance) P-C4' energy: -83.947 flat angles C4'-P-C4' energy: -99.978 flat angles P-C4'-P energy: -58.412 tors. eta vs tors. theta energy: -146.746 Dist. restrs. and SS energy: 3.796 (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: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1451.176174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.176174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.994191 (E_RNA) where: Base-Base interactions energy: -999.151 where: short stacking energy: -417.727 Base-Backbone interact. energy: -0.367 local terms energy: -461.476829 where: bonds (distance) C4'-P energy: -77.598 bonds (distance) P-C4' energy: -88.575 flat angles C4'-P-C4' energy: -96.560 flat angles P-C4'-P energy: -66.998 tors. eta vs tors. theta energy: -131.745 Dist. restrs. and SS energy: 9.818 (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: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1430.045986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.045986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.402801 (E_RNA) where: Base-Base interactions energy: -997.744 where: short stacking energy: -424.721 Base-Backbone interact. energy: -0.989 local terms energy: -436.669404 where: bonds (distance) C4'-P energy: -72.242 bonds (distance) P-C4' energy: -88.217 flat angles C4'-P-C4' energy: -91.838 flat angles P-C4'-P energy: -55.082 tors. eta vs tors. theta energy: -129.291 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1317.020983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.020983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.154596 (E_RNA) where: Base-Base interactions energy: -881.995 where: short stacking energy: -374.221 Base-Backbone interact. energy: -2.512 local terms energy: -433.648186 where: bonds (distance) C4'-P energy: -76.477 bonds (distance) P-C4' energy: -79.849 flat angles C4'-P-C4' energy: -95.662 flat angles P-C4'-P energy: -59.680 tors. eta vs tors. theta energy: -121.980 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: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1160.446446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.446446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.945459 (E_RNA) where: Base-Base interactions energy: -772.203 where: short stacking energy: -322.249 Base-Backbone interact. energy: -2.174 local terms energy: -387.568969 where: bonds (distance) C4'-P energy: -63.975 bonds (distance) P-C4' energy: -90.583 flat angles C4'-P-C4' energy: -87.701 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -100.531 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1043.857644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.857644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.725817 (E_RNA) where: Base-Base interactions energy: -679.423 where: short stacking energy: -311.192 Base-Backbone interact. energy: 1.115 local terms energy: -366.417805 where: bonds (distance) C4'-P energy: -74.263 bonds (distance) P-C4' energy: -68.130 flat angles C4'-P-C4' energy: -71.474 flat angles P-C4'-P energy: -60.572 tors. eta vs tors. theta energy: -91.979 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: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1012.470474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.470474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.725480 (E_RNA) where: Base-Base interactions energy: -665.366 where: short stacking energy: -302.199 Base-Backbone interact. energy: 2.300 local terms energy: -349.659307 where: bonds (distance) C4'-P energy: -69.011 bonds (distance) P-C4' energy: -78.568 flat angles C4'-P-C4' energy: -75.293 flat angles P-C4'-P energy: -49.128 tors. eta vs tors. theta energy: -77.659 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: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -965.736478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.736478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.860710 (E_RNA) where: Base-Base interactions energy: -630.386 where: short stacking energy: -281.474 Base-Backbone interact. energy: -0.023 local terms energy: -338.451562 where: bonds (distance) C4'-P energy: -67.204 bonds (distance) P-C4' energy: -66.585 flat angles C4'-P-C4' energy: -88.435 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -74.926 Dist. restrs. and SS energy: 3.124 (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: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -919.600780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.600780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.233324 (E_RNA) where: Base-Base interactions energy: -628.577 where: short stacking energy: -276.375 Base-Backbone interact. energy: -0.211 local terms energy: -293.445772 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -63.883 flat angles P-C4'-P energy: -45.861 tors. eta vs tors. theta energy: -72.435 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -859.079310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.079310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.180808 (E_RNA) where: Base-Base interactions energy: -559.279 where: short stacking energy: -246.045 Base-Backbone interact. energy: -0.262 local terms energy: -311.640164 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -90.605 flat angles C4'-P-C4' energy: -68.950 flat angles P-C4'-P energy: -40.235 tors. eta vs tors. theta energy: -58.595 Dist. restrs. and SS energy: 12.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1567.223405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.223405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.149639 (E_RNA) where: Base-Base interactions energy: -1083.472 where: short stacking energy: -425.678 Base-Backbone interact. energy: -2.846 local terms energy: -484.830846 where: bonds (distance) C4'-P energy: -82.295 bonds (distance) P-C4' energy: -93.770 flat angles C4'-P-C4' energy: -92.547 flat angles P-C4'-P energy: -74.478 tors. eta vs tors. theta energy: -141.740 Dist. restrs. and SS energy: 3.926 (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: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1450.330628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.330628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.098406 (E_RNA) where: Base-Base interactions energy: -975.886 where: short stacking energy: -437.424 Base-Backbone interact. energy: -2.104 local terms energy: -482.108227 where: bonds (distance) C4'-P energy: -79.397 bonds (distance) P-C4' energy: -96.890 flat angles C4'-P-C4' energy: -99.688 flat angles P-C4'-P energy: -70.127 tors. eta vs tors. theta energy: -136.005 Dist. restrs. and SS energy: 9.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1419.024900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.024900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.115109 (E_RNA) where: Base-Base interactions energy: -969.081 where: short stacking energy: -415.264 Base-Backbone interact. energy: 0.149 local terms energy: -453.183191 where: bonds (distance) C4'-P energy: -78.258 bonds (distance) P-C4' energy: -85.364 flat angles C4'-P-C4' energy: -91.774 flat angles P-C4'-P energy: -63.574 tors. eta vs tors. theta energy: -134.213 Dist. restrs. and SS energy: 3.090 (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: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1290.886103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.886103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.420197 (E_RNA) where: Base-Base interactions energy: -854.604 where: short stacking energy: -371.849 Base-Backbone interact. energy: -1.147 local terms energy: -435.669090 where: bonds (distance) C4'-P energy: -79.179 bonds (distance) P-C4' energy: -81.837 flat angles C4'-P-C4' energy: -94.830 flat angles P-C4'-P energy: -61.758 tors. eta vs tors. theta energy: -118.065 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1214.346169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.346169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.228568 (E_RNA) where: Base-Base interactions energy: -811.566 where: short stacking energy: -363.973 Base-Backbone interact. energy: 1.609 local terms energy: -406.271465 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -81.487 flat angles C4'-P-C4' energy: -86.313 flat angles P-C4'-P energy: -60.606 tors. eta vs tors. theta energy: -110.442 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: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1071.562619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.562619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.635546 (E_RNA) where: Base-Base interactions energy: -690.903 where: short stacking energy: -302.402 Base-Backbone interact. energy: -1.573 local terms energy: -380.160061 where: bonds (distance) C4'-P energy: -70.299 bonds (distance) P-C4' energy: -83.479 flat angles C4'-P-C4' energy: -79.234 flat angles P-C4'-P energy: -62.609 tors. eta vs tors. theta energy: -84.540 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1002.412039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.412039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.931362 (E_RNA) where: Base-Base interactions energy: -649.499 where: short stacking energy: -288.515 Base-Backbone interact. energy: 2.155 local terms energy: -357.586880 where: bonds (distance) C4'-P energy: -68.789 bonds (distance) P-C4' energy: -82.242 flat angles C4'-P-C4' energy: -86.526 flat angles P-C4'-P energy: -48.370 tors. eta vs tors. theta energy: -71.660 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -989.811220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.811220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.857688 (E_RNA) where: Base-Base interactions energy: -645.978 where: short stacking energy: -290.132 Base-Backbone interact. energy: 1.728 local terms energy: -348.607716 where: bonds (distance) C4'-P energy: -72.103 bonds (distance) P-C4' energy: -80.445 flat angles C4'-P-C4' energy: -73.544 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -80.274 Dist. restrs. and SS energy: 3.046 (S_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: 291 Temperature: 1.300000 Total energy: -878.203440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.203440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.364623 (E_RNA) where: Base-Base interactions energy: -548.851 where: short stacking energy: -235.809 Base-Backbone interact. energy: 3.246 local terms energy: -334.760010 where: bonds (distance) C4'-P energy: -61.912 bonds (distance) P-C4' energy: -73.403 flat angles C4'-P-C4' energy: -82.657 flat angles P-C4'-P energy: -54.065 tors. eta vs tors. theta energy: -62.722 Dist. restrs. and SS energy: 2.161 (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: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -854.223387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.223387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.564950 (E_RNA) where: Base-Base interactions energy: -557.230 where: short stacking energy: -230.722 Base-Backbone interact. energy: -5.604 local terms energy: -294.730916 where: bonds (distance) C4'-P energy: -56.290 bonds (distance) P-C4' energy: -86.107 flat angles C4'-P-C4' energy: -71.873 flat angles P-C4'-P energy: -48.044 tors. eta vs tors. theta energy: -32.416 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: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1563.996240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.996240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.177324 (E_RNA) where: Base-Base interactions energy: -1094.632 where: short stacking energy: -455.991 Base-Backbone interact. energy: -0.586 local terms energy: -472.959781 where: bonds (distance) C4'-P energy: -88.746 bonds (distance) P-C4' energy: -83.344 flat angles C4'-P-C4' energy: -100.029 flat angles P-C4'-P energy: -62.814 tors. eta vs tors. theta energy: -138.028 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1464.547654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.547654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.584760 (E_RNA) where: Base-Base interactions energy: -1005.935 where: short stacking energy: -425.433 Base-Backbone interact. energy: -1.670 local terms energy: -466.979833 where: bonds (distance) C4'-P energy: -76.857 bonds (distance) P-C4' energy: -83.704 flat angles C4'-P-C4' energy: -93.989 flat angles P-C4'-P energy: -72.321 tors. eta vs tors. theta energy: -140.109 Dist. restrs. and SS energy: 10.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1437.582042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.582042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.193048 (E_RNA) where: Base-Base interactions energy: -974.252 where: short stacking energy: -409.643 Base-Backbone interact. energy: -0.424 local terms energy: -470.516897 where: bonds (distance) C4'-P energy: -86.611 bonds (distance) P-C4' energy: -82.642 flat angles C4'-P-C4' energy: -105.315 flat angles P-C4'-P energy: -54.763 tors. eta vs tors. theta energy: -141.186 Dist. restrs. and SS energy: 7.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1282.607881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.607881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.697034 (E_RNA) where: Base-Base interactions energy: -848.628 where: short stacking energy: -378.445 Base-Backbone interact. energy: 3.324 local terms energy: -438.392165 where: bonds (distance) C4'-P energy: -84.065 bonds (distance) P-C4' energy: -85.046 flat angles C4'-P-C4' energy: -94.615 flat angles P-C4'-P energy: -59.980 tors. eta vs tors. theta energy: -114.687 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1142.447123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.447123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.825612 (E_RNA) where: Base-Base interactions energy: -738.732 where: short stacking energy: -304.882 Base-Backbone interact. energy: -0.231 local terms energy: -404.862018 where: bonds (distance) C4'-P energy: -72.988 bonds (distance) P-C4' energy: -95.493 flat angles C4'-P-C4' energy: -82.425 flat angles P-C4'-P energy: -59.348 tors. eta vs tors. theta energy: -94.608 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1082.779890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.779890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.870829 (E_RNA) where: Base-Base interactions energy: -700.039 where: short stacking energy: -302.747 Base-Backbone interact. energy: -1.795 local terms energy: -382.037705 where: bonds (distance) C4'-P energy: -72.014 bonds (distance) P-C4' energy: -78.785 flat angles C4'-P-C4' energy: -86.192 flat angles P-C4'-P energy: -56.484 tors. eta vs tors. theta energy: -88.563 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1034.632187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.632187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.321689 (E_RNA) where: Base-Base interactions energy: -685.546 where: short stacking energy: -303.425 Base-Backbone interact. energy: 2.342 local terms energy: -352.117242 where: bonds (distance) C4'-P energy: -66.691 bonds (distance) P-C4' energy: -70.582 flat angles C4'-P-C4' energy: -83.917 flat angles P-C4'-P energy: -56.989 tors. eta vs tors. theta energy: -73.939 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: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -967.086205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.086205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.853647 (E_RNA) where: Base-Base interactions energy: -636.013 where: short stacking energy: -275.310 Base-Backbone interact. energy: 3.272 local terms energy: -337.113284 where: bonds (distance) C4'-P energy: -58.783 bonds (distance) P-C4' energy: -68.291 flat angles C4'-P-C4' energy: -83.831 flat angles P-C4'-P energy: -58.767 tors. eta vs tors. theta energy: -67.441 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -908.010692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.010692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.756480 (E_RNA) where: Base-Base interactions energy: -592.613 where: short stacking energy: -255.947 Base-Backbone interact. energy: -0.613 local terms energy: -319.530293 where: bonds (distance) C4'-P energy: -83.480 bonds (distance) P-C4' energy: -72.903 flat angles C4'-P-C4' energy: -67.136 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -55.341 Dist. restrs. and SS energy: 4.746 (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: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -893.556699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.556699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.931853 (E_RNA) where: Base-Base interactions energy: -569.408 where: short stacking energy: -263.116 Base-Backbone interact. energy: -0.369 local terms energy: -329.154666 where: bonds (distance) C4'-P energy: -72.428 bonds (distance) P-C4' energy: -64.749 flat angles C4'-P-C4' energy: -71.412 flat angles P-C4'-P energy: -45.764 tors. eta vs tors. theta energy: -74.802 Dist. restrs. and SS energy: 5.375 (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: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1556.104831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.104831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.656159 (E_RNA) where: Base-Base interactions energy: -1059.849 where: short stacking energy: -450.425 Base-Backbone interact. energy: -0.771 local terms energy: -501.036447 where: bonds (distance) C4'-P energy: -93.223 bonds (distance) P-C4' energy: -92.649 flat angles C4'-P-C4' energy: -105.178 flat angles P-C4'-P energy: -68.012 tors. eta vs tors. theta energy: -141.974 Dist. restrs. and SS energy: 5.551 (S_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: 293 Temperature: 0.950000 Total energy: -1453.485878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.485878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.444168 (E_RNA) where: Base-Base interactions energy: -998.196 where: short stacking energy: -429.861 Base-Backbone interact. energy: 0.748 local terms energy: -464.996467 where: bonds (distance) C4'-P energy: -77.699 bonds (distance) P-C4' energy: -79.280 flat angles C4'-P-C4' energy: -99.880 flat angles P-C4'-P energy: -70.915 tors. eta vs tors. theta energy: -137.223 Dist. restrs. and SS energy: 8.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1418.297553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.297553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.267051 (E_RNA) where: Base-Base interactions energy: -990.288 where: short stacking energy: -422.038 Base-Backbone interact. energy: 0.045 local terms energy: -435.023670 where: bonds (distance) C4'-P energy: -81.512 bonds (distance) P-C4' energy: -82.781 flat angles C4'-P-C4' energy: -87.248 flat angles P-C4'-P energy: -54.615 tors. eta vs tors. theta energy: -128.868 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1301.447765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.447765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.200604 (E_RNA) where: Base-Base interactions energy: -883.085 where: short stacking energy: -388.181 Base-Backbone interact. energy: -0.798 local terms energy: -419.317678 where: bonds (distance) C4'-P energy: -74.519 bonds (distance) P-C4' energy: -80.829 flat angles C4'-P-C4' energy: -92.416 flat angles P-C4'-P energy: -56.426 tors. eta vs tors. theta energy: -115.129 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: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1180.811955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.811955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.489491 (E_RNA) where: Base-Base interactions energy: -799.903 where: short stacking energy: -340.708 Base-Backbone interact. energy: -0.158 local terms energy: -382.428012 where: bonds (distance) C4'-P energy: -66.220 bonds (distance) P-C4' energy: -75.283 flat angles C4'-P-C4' energy: -88.113 flat angles P-C4'-P energy: -56.338 tors. eta vs tors. theta energy: -96.474 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1056.315424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.315424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.953674 (E_RNA) where: Base-Base interactions energy: -681.332 where: short stacking energy: -313.005 Base-Backbone interact. energy: 1.155 local terms energy: -376.777658 where: bonds (distance) C4'-P energy: -76.826 bonds (distance) P-C4' energy: -77.566 flat angles C4'-P-C4' energy: -72.956 flat angles P-C4'-P energy: -55.985 tors. eta vs tors. theta energy: -93.444 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: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1011.489977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.489977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.573269 (E_RNA) where: Base-Base interactions energy: -667.309 where: short stacking energy: -299.165 Base-Backbone interact. energy: -1.326 local terms energy: -343.938602 where: bonds (distance) C4'-P energy: -68.350 bonds (distance) P-C4' energy: -64.141 flat angles C4'-P-C4' energy: -87.853 flat angles P-C4'-P energy: -51.538 tors. eta vs tors. theta energy: -72.058 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -947.955745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.955745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.238735 (E_RNA) where: Base-Base interactions energy: -639.740 where: short stacking energy: -246.627 Base-Backbone interact. energy: -1.605 local terms energy: -308.894575 where: bonds (distance) C4'-P energy: -74.741 bonds (distance) P-C4' energy: -77.836 flat angles C4'-P-C4' energy: -65.304 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -56.116 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -880.849854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.849854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.213124 (E_RNA) where: Base-Base interactions energy: -584.002 where: short stacking energy: -257.757 Base-Backbone interact. energy: 0.219 local terms energy: -301.429366 where: bonds (distance) C4'-P energy: -66.430 bonds (distance) P-C4' energy: -66.832 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -48.455 tors. eta vs tors. theta energy: -56.624 Dist. restrs. and SS energy: 4.363 (S_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: 293 Temperature: 1.350000 Total energy: -890.715427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.715427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.898617 (E_RNA) where: Base-Base interactions energy: -568.667 where: short stacking energy: -242.987 Base-Backbone interact. energy: 0.871 local terms energy: -330.102870 where: bonds (distance) C4'-P energy: -77.727 bonds (distance) P-C4' energy: -62.080 flat angles C4'-P-C4' energy: -72.500 flat angles P-C4'-P energy: -58.461 tors. eta vs tors. theta energy: -59.334 Dist. restrs. and SS energy: 7.183 (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: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1551.382932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.382932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.054152 (E_RNA) where: Base-Base interactions energy: -1077.170 where: short stacking energy: -439.523 Base-Backbone interact. energy: -3.594 local terms energy: -475.290402 where: bonds (distance) C4'-P energy: -81.525 bonds (distance) P-C4' energy: -90.876 flat angles C4'-P-C4' energy: -100.057 flat angles P-C4'-P energy: -63.849 tors. eta vs tors. theta energy: -138.985 Dist. restrs. and SS energy: 4.671 (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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1461.655617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.655617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.529456 (E_RNA) where: Base-Base interactions energy: -1006.054 where: short stacking energy: -441.203 Base-Backbone interact. energy: 0.358 local terms energy: -465.833879 where: bonds (distance) C4'-P energy: -80.172 bonds (distance) P-C4' energy: -77.548 flat angles C4'-P-C4' energy: -97.713 flat angles P-C4'-P energy: -67.673 tors. eta vs tors. theta energy: -142.728 Dist. restrs. and SS energy: 9.874 (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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1424.756750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.756750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.920701 (E_RNA) where: Base-Base interactions energy: -976.604 where: short stacking energy: -418.186 Base-Backbone interact. energy: -0.051 local terms energy: -456.265448 where: bonds (distance) C4'-P energy: -86.295 bonds (distance) P-C4' energy: -79.731 flat angles C4'-P-C4' energy: -99.391 flat angles P-C4'-P energy: -58.643 tors. eta vs tors. theta energy: -132.207 Dist. restrs. and SS energy: 8.164 (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: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1294.090495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.090495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.166351 (E_RNA) where: Base-Base interactions energy: -877.275 where: short stacking energy: -377.778 Base-Backbone interact. energy: 2.069 local terms energy: -419.960033 where: bonds (distance) C4'-P energy: -74.112 bonds (distance) P-C4' energy: -79.410 flat angles C4'-P-C4' energy: -91.308 flat angles P-C4'-P energy: -64.389 tors. eta vs tors. theta energy: -110.742 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1187.254175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.254175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.394832 (E_RNA) where: Base-Base interactions energy: -782.529 where: short stacking energy: -349.846 Base-Backbone interact. energy: -0.877 local terms energy: -405.989151 where: bonds (distance) C4'-P energy: -89.012 bonds (distance) P-C4' energy: -67.612 flat angles C4'-P-C4' energy: -89.226 flat angles P-C4'-P energy: -55.457 tors. eta vs tors. theta energy: -104.683 Dist. restrs. and SS energy: 2.141 (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: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1034.931067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.931067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.924687 (E_RNA) where: Base-Base interactions energy: -653.468 where: short stacking energy: -311.113 Base-Backbone interact. energy: -0.403 local terms energy: -383.053931 where: bonds (distance) C4'-P energy: -73.735 bonds (distance) P-C4' energy: -77.668 flat angles C4'-P-C4' energy: -82.545 flat angles P-C4'-P energy: -69.061 tors. eta vs tors. theta energy: -80.046 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: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1056.317919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.317919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.807130 (E_RNA) where: Base-Base interactions energy: -698.972 where: short stacking energy: -301.461 Base-Backbone interact. energy: -1.585 local terms energy: -357.250426 where: bonds (distance) C4'-P energy: -58.572 bonds (distance) P-C4' energy: -80.026 flat angles C4'-P-C4' energy: -94.927 flat angles P-C4'-P energy: -41.306 tors. eta vs tors. theta energy: -82.419 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -939.114462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.114462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.255572 (E_RNA) where: Base-Base interactions energy: -635.947 where: short stacking energy: -264.834 Base-Backbone interact. energy: 0.723 local terms energy: -307.031199 where: bonds (distance) C4'-P energy: -62.894 bonds (distance) P-C4' energy: -57.549 flat angles C4'-P-C4' energy: -75.563 flat angles P-C4'-P energy: -42.729 tors. eta vs tors. theta energy: -68.296 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -885.742806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.742806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.408283 (E_RNA) where: Base-Base interactions energy: -563.343 where: short stacking energy: -244.234 Base-Backbone interact. energy: 1.993 local terms energy: -328.058321 where: bonds (distance) C4'-P energy: -75.068 bonds (distance) P-C4' energy: -80.663 flat angles C4'-P-C4' energy: -74.292 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -62.302 Dist. restrs. and SS energy: 3.665 (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: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -872.140460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.140460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.988772 (E_RNA) where: Base-Base interactions energy: -546.149 where: short stacking energy: -224.928 Base-Backbone interact. energy: -2.382 local terms energy: -329.457634 where: bonds (distance) C4'-P energy: -62.667 bonds (distance) P-C4' energy: -92.786 flat angles C4'-P-C4' energy: -77.641 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -61.042 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1561.975661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.975661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.003262 (E_RNA) where: Base-Base interactions energy: -1103.795 where: short stacking energy: -451.535 Base-Backbone interact. energy: -0.928 local terms energy: -462.279729 where: bonds (distance) C4'-P energy: -74.599 bonds (distance) P-C4' energy: -78.552 flat angles C4'-P-C4' energy: -100.229 flat angles P-C4'-P energy: -61.280 tors. eta vs tors. theta energy: -147.620 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1468.674065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.674065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.548884 (E_RNA) where: Base-Base interactions energy: -1017.040 where: short stacking energy: -442.774 Base-Backbone interact. energy: -1.389 local terms energy: -460.120368 where: bonds (distance) C4'-P energy: -87.116 bonds (distance) P-C4' energy: -85.355 flat angles C4'-P-C4' energy: -92.032 flat angles P-C4'-P energy: -54.999 tors. eta vs tors. theta energy: -140.619 Dist. restrs. and SS energy: 9.875 (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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1412.422554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.422554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.975777 (E_RNA) where: Base-Base interactions energy: -963.041 where: short stacking energy: -399.443 Base-Backbone interact. energy: 0.584 local terms energy: -456.518578 where: bonds (distance) C4'-P energy: -88.755 bonds (distance) P-C4' energy: -67.197 flat angles C4'-P-C4' energy: -95.600 flat angles P-C4'-P energy: -70.333 tors. eta vs tors. theta energy: -134.633 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1290.652574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.652574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.354625 (E_RNA) where: Base-Base interactions energy: -840.774 where: short stacking energy: -382.932 Base-Backbone interact. energy: -0.176 local terms energy: -450.404781 where: bonds (distance) C4'-P energy: -87.226 bonds (distance) P-C4' energy: -87.489 flat angles C4'-P-C4' energy: -99.031 flat angles P-C4'-P energy: -65.003 tors. eta vs tors. theta energy: -111.655 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: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1192.189647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.189647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.196604 (E_RNA) where: Base-Base interactions energy: -777.416 where: short stacking energy: -336.423 Base-Backbone interact. energy: -0.517 local terms energy: -416.263214 where: bonds (distance) C4'-P energy: -83.630 bonds (distance) P-C4' energy: -77.459 flat angles C4'-P-C4' energy: -89.085 flat angles P-C4'-P energy: -70.410 tors. eta vs tors. theta energy: -95.680 Dist. restrs. and SS energy: 2.007 (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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1031.008026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.008026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.941363 (E_RNA) where: Base-Base interactions energy: -662.605 where: short stacking energy: -289.677 Base-Backbone interact. energy: 2.375 local terms energy: -372.710757 where: bonds (distance) C4'-P energy: -87.890 bonds (distance) P-C4' energy: -78.088 flat angles C4'-P-C4' energy: -77.900 flat angles P-C4'-P energy: -53.396 tors. eta vs tors. theta energy: -75.438 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1007.519922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.519922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.870710 (E_RNA) where: Base-Base interactions energy: -647.564 where: short stacking energy: -277.773 Base-Backbone interact. energy: -0.617 local terms energy: -361.689692 where: bonds (distance) C4'-P energy: -77.988 bonds (distance) P-C4' energy: -70.467 flat angles C4'-P-C4' energy: -92.967 flat angles P-C4'-P energy: -45.866 tors. eta vs tors. theta energy: -74.401 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -999.738215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.738215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.145997 (E_RNA) where: Base-Base interactions energy: -625.058 where: short stacking energy: -282.651 Base-Backbone interact. energy: -1.419 local terms energy: -377.668635 where: bonds (distance) C4'-P energy: -80.808 bonds (distance) P-C4' energy: -72.476 flat angles C4'-P-C4' energy: -86.241 flat angles P-C4'-P energy: -53.232 tors. eta vs tors. theta energy: -84.912 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -895.316661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.316661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.016226 (E_RNA) where: Base-Base interactions energy: -564.819 where: short stacking energy: -267.442 Base-Backbone interact. energy: -1.191 local terms energy: -332.006275 where: bonds (distance) C4'-P energy: -66.372 bonds (distance) P-C4' energy: -77.565 flat angles C4'-P-C4' energy: -75.869 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -67.539 Dist. restrs. and SS energy: 2.700 (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: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -893.097102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.097102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.556512 (E_RNA) where: Base-Base interactions energy: -590.079 where: short stacking energy: -237.223 Base-Backbone interact. energy: -1.455 local terms energy: -306.022358 where: bonds (distance) C4'-P energy: -70.066 bonds (distance) P-C4' energy: -76.145 flat angles C4'-P-C4' energy: -69.518 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1567.251332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.251332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.365155 (E_RNA) where: Base-Base interactions energy: -1099.133 where: short stacking energy: -444.116 Base-Backbone interact. energy: -1.241 local terms energy: -471.990624 where: bonds (distance) C4'-P energy: -83.804 bonds (distance) P-C4' energy: -77.100 flat angles C4'-P-C4' energy: -108.246 flat angles P-C4'-P energy: -63.598 tors. eta vs tors. theta energy: -139.243 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1471.494582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.494582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.321346 (E_RNA) where: Base-Base interactions energy: -1006.576 where: short stacking energy: -430.185 Base-Backbone interact. energy: -2.381 local terms energy: -471.364316 where: bonds (distance) C4'-P energy: -83.599 bonds (distance) P-C4' energy: -73.877 flat angles C4'-P-C4' energy: -97.527 flat angles P-C4'-P energy: -74.154 tors. eta vs tors. theta energy: -142.207 Dist. restrs. and SS energy: 8.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1415.505182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.505182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.852865 (E_RNA) where: Base-Base interactions energy: -976.594 where: short stacking energy: -406.435 Base-Backbone interact. energy: 0.833 local terms energy: -445.091093 where: bonds (distance) C4'-P energy: -74.117 bonds (distance) P-C4' energy: -81.850 flat angles C4'-P-C4' energy: -94.603 flat angles P-C4'-P energy: -63.357 tors. eta vs tors. theta energy: -131.165 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1283.687180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.687180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.825488 (E_RNA) where: Base-Base interactions energy: -853.313 where: short stacking energy: -358.646 Base-Backbone interact. energy: -0.267 local terms energy: -430.244883 where: bonds (distance) C4'-P energy: -73.211 bonds (distance) P-C4' energy: -81.907 flat angles C4'-P-C4' energy: -94.727 flat angles P-C4'-P energy: -69.444 tors. eta vs tors. theta energy: -110.957 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1212.277971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.277971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.075912 (E_RNA) where: Base-Base interactions energy: -820.259 where: short stacking energy: -344.495 Base-Backbone interact. energy: -2.206 local terms energy: -392.610810 where: bonds (distance) C4'-P energy: -66.546 bonds (distance) P-C4' energy: -70.883 flat angles C4'-P-C4' energy: -83.787 flat angles P-C4'-P energy: -63.132 tors. eta vs tors. theta energy: -108.262 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1050.918438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.918438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.079906 (E_RNA) where: Base-Base interactions energy: -687.107 where: short stacking energy: -300.796 Base-Backbone interact. energy: -1.986 local terms energy: -362.986931 where: bonds (distance) C4'-P energy: -71.310 bonds (distance) P-C4' energy: -72.174 flat angles C4'-P-C4' energy: -85.344 flat angles P-C4'-P energy: -49.556 tors. eta vs tors. theta energy: -84.604 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1021.476455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.476455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.496707 (E_RNA) where: Base-Base interactions energy: -659.926 where: short stacking energy: -299.876 Base-Backbone interact. energy: 0.254 local terms energy: -365.824959 where: bonds (distance) C4'-P energy: -72.129 bonds (distance) P-C4' energy: -81.365 flat angles C4'-P-C4' energy: -77.409 flat angles P-C4'-P energy: -53.324 tors. eta vs tors. theta energy: -81.598 Dist. restrs. and SS energy: 4.020 (S_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: 296 Temperature: 1.250000 Total energy: -969.477193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.477193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.681356 (E_RNA) where: Base-Base interactions energy: -630.268 where: short stacking energy: -239.228 Base-Backbone interact. energy: -1.596 local terms energy: -338.816763 where: bonds (distance) C4'-P energy: -74.979 bonds (distance) P-C4' energy: -91.502 flat angles C4'-P-C4' energy: -73.367 flat angles P-C4'-P energy: -46.244 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -931.585699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.585699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.863788 (E_RNA) where: Base-Base interactions energy: -612.244 where: short stacking energy: -252.549 Base-Backbone interact. energy: 2.712 local terms energy: -324.331962 where: bonds (distance) C4'-P energy: -63.287 bonds (distance) P-C4' energy: -76.443 flat angles C4'-P-C4' energy: -85.540 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -60.839 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -863.403348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.403348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.791990 (E_RNA) where: Base-Base interactions energy: -569.664 where: short stacking energy: -244.587 Base-Backbone interact. energy: -2.196 local terms energy: -294.931391 where: bonds (distance) C4'-P energy: -68.995 bonds (distance) P-C4' energy: -60.257 flat angles C4'-P-C4' energy: -77.490 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -57.252 Dist. restrs. and SS energy: 3.389 (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: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1578.316523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.316523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.130793 (E_RNA) where: Base-Base interactions energy: -1105.829 where: short stacking energy: -442.263 Base-Backbone interact. energy: -1.922 local terms energy: -474.379111 where: bonds (distance) C4'-P energy: -85.584 bonds (distance) P-C4' energy: -82.227 flat angles C4'-P-C4' energy: -101.159 flat angles P-C4'-P energy: -66.477 tors. eta vs tors. theta energy: -138.931 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1473.046960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.046960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.349005 (E_RNA) where: Base-Base interactions energy: -1015.148 where: short stacking energy: -424.482 Base-Backbone interact. energy: -1.489 local terms energy: -464.712537 where: bonds (distance) C4'-P energy: -70.791 bonds (distance) P-C4' energy: -79.255 flat angles C4'-P-C4' energy: -96.168 flat angles P-C4'-P energy: -74.911 tors. eta vs tors. theta energy: -143.588 Dist. restrs. and SS energy: 8.302 (S_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: 297 Temperature: 1.000000 Total energy: -1419.873140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.873140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.101639 (E_RNA) where: Base-Base interactions energy: -975.068 where: short stacking energy: -414.696 Base-Backbone interact. energy: -1.174 local terms energy: -449.858933 where: bonds (distance) C4'-P energy: -80.062 bonds (distance) P-C4' energy: -77.432 flat angles C4'-P-C4' energy: -95.064 flat angles P-C4'-P energy: -70.138 tors. eta vs tors. theta energy: -127.163 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1302.595670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.595670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.626562 (E_RNA) where: Base-Base interactions energy: -876.563 where: short stacking energy: -365.461 Base-Backbone interact. energy: -0.962 local terms energy: -426.101786 where: bonds (distance) C4'-P energy: -85.285 bonds (distance) P-C4' energy: -74.217 flat angles C4'-P-C4' energy: -90.343 flat angles P-C4'-P energy: -66.006 tors. eta vs tors. theta energy: -110.250 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1192.573914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.573914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.321089 (E_RNA) where: Base-Base interactions energy: -799.580 where: short stacking energy: -343.460 Base-Backbone interact. energy: -0.375 local terms energy: -395.366231 where: bonds (distance) C4'-P energy: -83.032 bonds (distance) P-C4' energy: -81.985 flat angles C4'-P-C4' energy: -75.473 flat angles P-C4'-P energy: -52.508 tors. eta vs tors. theta energy: -102.368 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: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1050.003044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.003044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.255637 (E_RNA) where: Base-Base interactions energy: -669.547 where: short stacking energy: -307.254 Base-Backbone interact. energy: -3.762 local terms energy: -377.946456 where: bonds (distance) C4'-P energy: -72.804 bonds (distance) P-C4' energy: -77.186 flat angles C4'-P-C4' energy: -84.191 flat angles P-C4'-P energy: -56.575 tors. eta vs tors. theta energy: -87.189 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -999.566627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.566627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.206755 (E_RNA) where: Base-Base interactions energy: -637.351 where: short stacking energy: -283.947 Base-Backbone interact. energy: -1.295 local terms energy: -361.561581 where: bonds (distance) C4'-P energy: -60.449 bonds (distance) P-C4' energy: -84.689 flat angles C4'-P-C4' energy: -88.956 flat angles P-C4'-P energy: -45.337 tors. eta vs tors. theta energy: -82.130 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: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -983.202256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.202256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.583887 (E_RNA) where: Base-Base interactions energy: -642.330 where: short stacking energy: -276.631 Base-Backbone interact. energy: 2.075 local terms energy: -344.329571 where: bonds (distance) C4'-P energy: -74.660 bonds (distance) P-C4' energy: -78.613 flat angles C4'-P-C4' energy: -82.111 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -67.592 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: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -883.857160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.857160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.634411 (E_RNA) where: Base-Base interactions energy: -578.128 where: short stacking energy: -270.732 Base-Backbone interact. energy: -1.906 local terms energy: -307.601165 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -62.598 flat angles C4'-P-C4' energy: -80.397 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -75.863 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -831.337851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.337851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.706391 (E_RNA) where: Base-Base interactions energy: -544.975 where: short stacking energy: -234.275 Base-Backbone interact. energy: 0.511 local terms energy: -292.242319 where: bonds (distance) C4'-P energy: -64.487 bonds (distance) P-C4' energy: -79.255 flat angles C4'-P-C4' energy: -65.334 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 5.369 (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: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1558.426690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.426690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.295195 (E_RNA) where: Base-Base interactions energy: -1065.020 where: short stacking energy: -448.794 Base-Backbone interact. energy: -1.576 local terms energy: -496.699246 where: bonds (distance) C4'-P energy: -76.582 bonds (distance) P-C4' energy: -96.589 flat angles C4'-P-C4' energy: -101.531 flat angles P-C4'-P energy: -71.820 tors. eta vs tors. theta energy: -150.177 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1489.023798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.023798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.796652 (E_RNA) where: Base-Base interactions energy: -1016.859 where: short stacking energy: -435.692 Base-Backbone interact. energy: -0.662 local terms energy: -480.275983 where: bonds (distance) C4'-P energy: -83.866 bonds (distance) P-C4' energy: -86.790 flat angles C4'-P-C4' energy: -97.760 flat angles P-C4'-P energy: -76.582 tors. eta vs tors. theta energy: -135.278 Dist. restrs. and SS energy: 8.773 (S_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: 298 Temperature: 1.000000 Total energy: -1434.577431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.577431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.510798 (E_RNA) where: Base-Base interactions energy: -981.569 where: short stacking energy: -433.754 Base-Backbone interact. energy: -1.267 local terms energy: -457.674910 where: bonds (distance) C4'-P energy: -89.013 bonds (distance) P-C4' energy: -67.670 flat angles C4'-P-C4' energy: -98.965 flat angles P-C4'-P energy: -61.714 tors. eta vs tors. theta energy: -140.314 Dist. restrs. and SS energy: 5.933 (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: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1315.164733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.164733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.195391 (E_RNA) where: Base-Base interactions energy: -878.457 where: short stacking energy: -378.049 Base-Backbone interact. energy: -2.028 local terms energy: -435.710006 where: bonds (distance) C4'-P energy: -75.414 bonds (distance) P-C4' energy: -89.004 flat angles C4'-P-C4' energy: -91.115 flat angles P-C4'-P energy: -59.475 tors. eta vs tors. theta energy: -120.702 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1154.458352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.458352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.635705 (E_RNA) where: Base-Base interactions energy: -756.843 where: short stacking energy: -333.381 Base-Backbone interact. energy: -1.523 local terms energy: -399.269785 where: bonds (distance) C4'-P energy: -76.944 bonds (distance) P-C4' energy: -82.463 flat angles C4'-P-C4' energy: -77.678 flat angles P-C4'-P energy: -52.550 tors. eta vs tors. theta energy: -109.635 Dist. restrs. and SS energy: 3.177 (S_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: 298 Temperature: 1.150000 Total energy: -1053.679861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.679861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.258017 (E_RNA) where: Base-Base interactions energy: -688.373 where: short stacking energy: -314.162 Base-Backbone interact. energy: -1.394 local terms energy: -368.491070 where: bonds (distance) C4'-P energy: -66.138 bonds (distance) P-C4' energy: -74.556 flat angles C4'-P-C4' energy: -87.995 flat angles P-C4'-P energy: -56.509 tors. eta vs tors. theta energy: -83.293 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1060.356045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.356045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.585906 (E_RNA) where: Base-Base interactions energy: -711.960 where: short stacking energy: -303.831 Base-Backbone interact. energy: -3.090 local terms energy: -347.535956 where: bonds (distance) C4'-P energy: -58.369 bonds (distance) P-C4' energy: -83.184 flat angles C4'-P-C4' energy: -73.145 flat angles P-C4'-P energy: -51.802 tors. eta vs tors. theta energy: -81.036 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -983.273453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.273453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.331513 (E_RNA) where: Base-Base interactions energy: -617.399 where: short stacking energy: -295.150 Base-Backbone interact. energy: 2.388 local terms energy: -369.320725 where: bonds (distance) C4'-P energy: -74.545 bonds (distance) P-C4' energy: -83.405 flat angles C4'-P-C4' energy: -81.524 flat angles P-C4'-P energy: -54.508 tors. eta vs tors. theta energy: -75.339 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: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -874.809876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.809876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.982960 (E_RNA) where: Base-Base interactions energy: -563.404 where: short stacking energy: -237.705 Base-Backbone interact. energy: -2.467 local terms energy: -312.111296 where: bonds (distance) C4'-P energy: -78.157 bonds (distance) P-C4' energy: -61.258 flat angles C4'-P-C4' energy: -69.779 flat angles P-C4'-P energy: -44.743 tors. eta vs tors. theta energy: -58.174 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -887.070932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.070932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.510879 (E_RNA) where: Base-Base interactions energy: -601.146 where: short stacking energy: -274.481 Base-Backbone interact. energy: -1.324 local terms energy: -287.041480 where: bonds (distance) C4'-P energy: -62.469 bonds (distance) P-C4' energy: -58.400 flat angles C4'-P-C4' energy: -61.767 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -75.576 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: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1578.934809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.934809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.190353 (E_RNA) where: Base-Base interactions energy: -1083.305 where: short stacking energy: -453.484 Base-Backbone interact. energy: -1.006 local terms energy: -499.878757 where: bonds (distance) C4'-P energy: -92.529 bonds (distance) P-C4' energy: -98.063 flat angles C4'-P-C4' energy: -94.148 flat angles P-C4'-P energy: -65.571 tors. eta vs tors. theta energy: -149.566 Dist. restrs. and SS energy: 5.256 (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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1465.820663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.820663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.365941 (E_RNA) where: Base-Base interactions energy: -1008.591 where: short stacking energy: -425.492 Base-Backbone interact. energy: -2.447 local terms energy: -462.328113 where: bonds (distance) C4'-P energy: -83.467 bonds (distance) P-C4' energy: -83.334 flat angles C4'-P-C4' energy: -93.172 flat angles P-C4'-P energy: -67.938 tors. eta vs tors. theta energy: -134.417 Dist. restrs. and SS energy: 7.545 (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: 299 Temperature: 1.000000 Total energy: -1422.166216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.166216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.689479 (E_RNA) where: Base-Base interactions energy: -1003.149 where: short stacking energy: -428.169 Base-Backbone interact. energy: -0.347 local terms energy: -426.194052 where: bonds (distance) C4'-P energy: -81.596 bonds (distance) P-C4' energy: -68.343 flat angles C4'-P-C4' energy: -81.016 flat angles P-C4'-P energy: -62.626 tors. eta vs tors. theta energy: -132.613 Dist. restrs. and SS energy: 7.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1299.555205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.555205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.217570 (E_RNA) where: Base-Base interactions energy: -875.794 where: short stacking energy: -381.956 Base-Backbone interact. energy: -1.974 local terms energy: -422.449041 where: bonds (distance) C4'-P energy: -68.643 bonds (distance) P-C4' energy: -84.181 flat angles C4'-P-C4' energy: -91.203 flat angles P-C4'-P energy: -58.007 tors. eta vs tors. theta energy: -120.416 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: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1135.195119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.195119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.145628 (E_RNA) where: Base-Base interactions energy: -730.958 where: short stacking energy: -328.453 Base-Backbone interact. energy: -1.285 local terms energy: -405.902566 where: bonds (distance) C4'-P energy: -74.630 bonds (distance) P-C4' energy: -78.845 flat angles C4'-P-C4' energy: -90.602 flat angles P-C4'-P energy: -57.809 tors. eta vs tors. theta energy: -104.017 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1068.142595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.142595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.579331 (E_RNA) where: Base-Base interactions energy: -672.485 where: short stacking energy: -325.752 Base-Backbone interact. energy: -3.821 local terms energy: -393.273036 where: bonds (distance) C4'-P energy: -77.473 bonds (distance) P-C4' energy: -86.568 flat angles C4'-P-C4' energy: -80.609 flat angles P-C4'-P energy: -60.549 tors. eta vs tors. theta energy: -88.074 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -999.609058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.609058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.010688 (E_RNA) where: Base-Base interactions energy: -641.631 where: short stacking energy: -305.021 Base-Backbone interact. energy: 0.029 local terms energy: -360.407917 where: bonds (distance) C4'-P energy: -68.687 bonds (distance) P-C4' energy: -72.628 flat angles C4'-P-C4' energy: -83.810 flat angles P-C4'-P energy: -50.976 tors. eta vs tors. theta energy: -84.306 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -978.864786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.864786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.394431 (E_RNA) where: Base-Base interactions energy: -614.098 where: short stacking energy: -272.798 Base-Backbone interact. energy: -0.553 local terms energy: -365.744264 where: bonds (distance) C4'-P energy: -74.507 bonds (distance) P-C4' energy: -81.343 flat angles C4'-P-C4' energy: -78.462 flat angles P-C4'-P energy: -50.675 tors. eta vs tors. theta energy: -80.757 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -844.819873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.819873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.471693 (E_RNA) where: Base-Base interactions energy: -575.606 where: short stacking energy: -262.546 Base-Backbone interact. energy: 1.367 local terms energy: -274.232293 where: bonds (distance) C4'-P energy: -55.779 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -65.239 flat angles P-C4'-P energy: -50.254 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -912.732448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.732448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.526073 (E_RNA) where: Base-Base interactions energy: -594.889 where: short stacking energy: -264.851 Base-Backbone interact. energy: -0.775 local terms energy: -318.862025 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -79.347 flat angles C4'-P-C4' energy: -72.904 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -63.954 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: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1553.949770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.949770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.208729 (E_RNA) where: Base-Base interactions energy: -1073.002 where: short stacking energy: -463.671 Base-Backbone interact. energy: -1.244 local terms energy: -483.963459 where: bonds (distance) C4'-P energy: -87.044 bonds (distance) P-C4' energy: -80.666 flat angles C4'-P-C4' energy: -100.193 flat angles P-C4'-P energy: -69.650 tors. eta vs tors. theta energy: -146.410 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1468.888863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.888863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.920476 (E_RNA) where: Base-Base interactions energy: -1002.146 where: short stacking energy: -428.746 Base-Backbone interact. energy: 0.647 local terms energy: -472.421050 where: bonds (distance) C4'-P energy: -81.393 bonds (distance) P-C4' energy: -83.807 flat angles C4'-P-C4' energy: -92.309 flat angles P-C4'-P energy: -76.125 tors. eta vs tors. theta energy: -138.787 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1399.839191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.839191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.665861 (E_RNA) where: Base-Base interactions energy: -954.590 where: short stacking energy: -407.803 Base-Backbone interact. energy: -1.798 local terms energy: -451.277562 where: bonds (distance) C4'-P energy: -77.199 bonds (distance) P-C4' energy: -96.978 flat angles C4'-P-C4' energy: -89.767 flat angles P-C4'-P energy: -68.345 tors. eta vs tors. theta energy: -118.989 Dist. restrs. and SS energy: 7.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1330.715279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.715279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.393217 (E_RNA) where: Base-Base interactions energy: -900.834 where: short stacking energy: -404.382 Base-Backbone interact. energy: 0.250 local terms energy: -430.808913 where: bonds (distance) C4'-P energy: -81.121 bonds (distance) P-C4' energy: -76.867 flat angles C4'-P-C4' energy: -90.764 flat angles P-C4'-P energy: -60.111 tors. eta vs tors. theta energy: -121.945 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: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1168.277406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.277406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.162400 (E_RNA) where: Base-Base interactions energy: -749.854 where: short stacking energy: -332.755 Base-Backbone interact. energy: -3.841 local terms energy: -417.467935 where: bonds (distance) C4'-P energy: -81.820 bonds (distance) P-C4' energy: -90.399 flat angles C4'-P-C4' energy: -87.991 flat angles P-C4'-P energy: -57.177 tors. eta vs tors. theta energy: -100.081 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1056.448188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.448188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.687475 (E_RNA) where: Base-Base interactions energy: -701.210 where: short stacking energy: -328.952 Base-Backbone interact. energy: 8.804 local terms energy: -364.281186 where: bonds (distance) C4'-P energy: -69.132 bonds (distance) P-C4' energy: -76.288 flat angles C4'-P-C4' energy: -86.769 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -89.008 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: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -983.412993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.412993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.070443 (E_RNA) where: Base-Base interactions energy: -646.151 where: short stacking energy: -279.096 Base-Backbone interact. energy: 1.034 local terms energy: -339.952992 where: bonds (distance) C4'-P energy: -65.982 bonds (distance) P-C4' energy: -79.375 flat angles C4'-P-C4' energy: -70.744 flat angles P-C4'-P energy: -58.296 tors. eta vs tors. theta energy: -65.557 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: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -972.829866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.829866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.501068 (E_RNA) where: Base-Base interactions energy: -643.588 where: short stacking energy: -278.058 Base-Backbone interact. energy: -1.654 local terms energy: -328.258596 where: bonds (distance) C4'-P energy: -74.866 bonds (distance) P-C4' energy: -70.069 flat angles C4'-P-C4' energy: -79.710 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -72.122 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -911.086205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.086205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.124062 (E_RNA) where: Base-Base interactions energy: -599.612 where: short stacking energy: -254.960 Base-Backbone interact. energy: -0.787 local terms energy: -315.725225 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -74.455 flat angles C4'-P-C4' energy: -72.712 flat angles P-C4'-P energy: -45.471 tors. eta vs tors. theta energy: -62.636 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -851.116993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.116993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.347857 (E_RNA) where: Base-Base interactions energy: -545.729 where: short stacking energy: -232.056 Base-Backbone interact. energy: -2.613 local terms energy: -308.005628 where: bonds (distance) C4'-P energy: -68.287 bonds (distance) P-C4' energy: -69.863 flat angles C4'-P-C4' energy: -67.504 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -57.474 Dist. restrs. and SS energy: 5.231 (S_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: 301 Temperature: 0.900000 Total energy: -1534.559504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.559504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.823190 (E_RNA) where: Base-Base interactions energy: -1062.983 where: short stacking energy: -432.472 Base-Backbone interact. energy: -1.933 local terms energy: -472.907037 where: bonds (distance) C4'-P energy: -84.163 bonds (distance) P-C4' energy: -83.263 flat angles C4'-P-C4' energy: -101.136 flat angles P-C4'-P energy: -70.424 tors. eta vs tors. theta energy: -133.921 Dist. restrs. and SS energy: 3.264 (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: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1456.167930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.167930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.518767 (E_RNA) where: Base-Base interactions energy: -1003.508 where: short stacking energy: -437.866 Base-Backbone interact. energy: -2.430 local terms energy: -456.580576 where: bonds (distance) C4'-P energy: -76.586 bonds (distance) P-C4' energy: -92.272 flat angles C4'-P-C4' energy: -91.855 flat angles P-C4'-P energy: -57.696 tors. eta vs tors. theta energy: -138.173 Dist. restrs. and SS energy: 6.351 (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: 301 Temperature: 1.000000 Total energy: -1442.991206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.991206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.983761 (E_RNA) where: Base-Base interactions energy: -1006.059 where: short stacking energy: -415.496 Base-Backbone interact. energy: -0.867 local terms energy: -443.057470 where: bonds (distance) C4'-P energy: -78.140 bonds (distance) P-C4' energy: -85.829 flat angles C4'-P-C4' energy: -91.692 flat angles P-C4'-P energy: -61.299 tors. eta vs tors. theta energy: -126.097 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1281.781483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.781483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.965286 (E_RNA) where: Base-Base interactions energy: -847.350 where: short stacking energy: -381.323 Base-Backbone interact. energy: -0.551 local terms energy: -435.064529 where: bonds (distance) C4'-P energy: -76.173 bonds (distance) P-C4' energy: -85.652 flat angles C4'-P-C4' energy: -91.972 flat angles P-C4'-P energy: -63.065 tors. eta vs tors. theta energy: -118.202 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1151.886342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.886342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.875524 (E_RNA) where: Base-Base interactions energy: -763.430 where: short stacking energy: -328.989 Base-Backbone interact. energy: -0.776 local terms energy: -388.669973 where: bonds (distance) C4'-P energy: -91.862 bonds (distance) P-C4' energy: -71.853 flat angles C4'-P-C4' energy: -77.162 flat angles P-C4'-P energy: -54.210 tors. eta vs tors. theta energy: -93.583 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: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1061.189193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.189193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.116270 (E_RNA) where: Base-Base interactions energy: -701.107 where: short stacking energy: -301.386 Base-Backbone interact. energy: -1.279 local terms energy: -359.729910 where: bonds (distance) C4'-P energy: -69.365 bonds (distance) P-C4' energy: -75.646 flat angles C4'-P-C4' energy: -88.217 flat angles P-C4'-P energy: -52.805 tors. eta vs tors. theta energy: -73.697 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: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1008.501077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.501077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.358295 (E_RNA) where: Base-Base interactions energy: -649.946 where: short stacking energy: -268.968 Base-Backbone interact. energy: -1.915 local terms energy: -358.497019 where: bonds (distance) C4'-P energy: -69.458 bonds (distance) P-C4' energy: -72.317 flat angles C4'-P-C4' energy: -88.229 flat angles P-C4'-P energy: -66.340 tors. eta vs tors. theta energy: -62.153 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -949.918251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.918251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.849488 (E_RNA) where: Base-Base interactions energy: -605.342 where: short stacking energy: -265.662 Base-Backbone interact. energy: -0.711 local terms energy: -346.796691 where: bonds (distance) C4'-P energy: -84.976 bonds (distance) P-C4' energy: -75.622 flat angles C4'-P-C4' energy: -75.891 flat angles P-C4'-P energy: -49.739 tors. eta vs tors. theta energy: -60.569 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -902.213890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.213890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.721760 (E_RNA) where: Base-Base interactions energy: -572.517 where: short stacking energy: -243.408 Base-Backbone interact. energy: -1.469 local terms energy: -329.735708 where: bonds (distance) C4'-P energy: -62.657 bonds (distance) P-C4' energy: -73.395 flat angles C4'-P-C4' energy: -81.955 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -69.673 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -851.739021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.739021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.601757 (E_RNA) where: Base-Base interactions energy: -551.087 where: short stacking energy: -244.296 Base-Backbone interact. energy: -2.324 local terms energy: -302.189900 where: bonds (distance) C4'-P energy: -60.877 bonds (distance) P-C4' energy: -59.749 flat angles C4'-P-C4' energy: -74.304 flat angles P-C4'-P energy: -54.511 tors. eta vs tors. theta energy: -52.748 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: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1562.397955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.397955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.337393 (E_RNA) where: Base-Base interactions energy: -1084.207 where: short stacking energy: -451.146 Base-Backbone interact. energy: 0.720 local terms energy: -483.850793 where: bonds (distance) C4'-P energy: -90.168 bonds (distance) P-C4' energy: -88.313 flat angles C4'-P-C4' energy: -100.707 flat angles P-C4'-P energy: -64.464 tors. eta vs tors. theta energy: -140.199 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1479.746912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.746912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.709371 (E_RNA) where: Base-Base interactions energy: -1021.691 where: short stacking energy: -432.812 Base-Backbone interact. energy: -0.648 local terms energy: -466.369888 where: bonds (distance) C4'-P energy: -89.929 bonds (distance) P-C4' energy: -68.865 flat angles C4'-P-C4' energy: -95.670 flat angles P-C4'-P energy: -71.231 tors. eta vs tors. theta energy: -140.674 Dist. restrs. and SS energy: 8.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1430.235919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.235919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.726777 (E_RNA) where: Base-Base interactions energy: -979.678 where: short stacking energy: -414.760 Base-Backbone interact. energy: -2.013 local terms energy: -456.035767 where: bonds (distance) C4'-P energy: -88.766 bonds (distance) P-C4' energy: -83.041 flat angles C4'-P-C4' energy: -97.869 flat angles P-C4'-P energy: -58.027 tors. eta vs tors. theta energy: -128.333 Dist. restrs. and SS energy: 7.491 (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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1265.766069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.766069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.132806 (E_RNA) where: Base-Base interactions energy: -867.380 where: short stacking energy: -382.702 Base-Backbone interact. energy: -1.658 local terms energy: -397.094512 where: bonds (distance) C4'-P energy: -75.688 bonds (distance) P-C4' energy: -80.030 flat angles C4'-P-C4' energy: -83.723 flat angles P-C4'-P energy: -49.532 tors. eta vs tors. theta energy: -108.122 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: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1165.988080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.988080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.151288 (E_RNA) where: Base-Base interactions energy: -786.963 where: short stacking energy: -336.021 Base-Backbone interact. energy: -1.334 local terms energy: -379.855101 where: bonds (distance) C4'-P energy: -60.464 bonds (distance) P-C4' energy: -75.517 flat angles C4'-P-C4' energy: -95.879 flat angles P-C4'-P energy: -57.502 tors. eta vs tors. theta energy: -90.492 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1084.209467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.209467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.295661 (E_RNA) where: Base-Base interactions energy: -731.775 where: short stacking energy: -309.875 Base-Backbone interact. energy: 3.806 local terms energy: -357.327354 where: bonds (distance) C4'-P energy: -77.656 bonds (distance) P-C4' energy: -76.407 flat angles C4'-P-C4' energy: -77.198 flat angles P-C4'-P energy: -51.650 tors. eta vs tors. theta energy: -74.417 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1028.177089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.177089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.830813 (E_RNA) where: Base-Base interactions energy: -659.423 where: short stacking energy: -285.244 Base-Backbone interact. energy: -0.130 local terms energy: -370.277378 where: bonds (distance) C4'-P energy: -81.210 bonds (distance) P-C4' energy: -78.365 flat angles C4'-P-C4' energy: -77.873 flat angles P-C4'-P energy: -58.051 tors. eta vs tors. theta energy: -74.778 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: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -943.698178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.698178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.958471 (E_RNA) where: Base-Base interactions energy: -602.941 where: short stacking energy: -275.597 Base-Backbone interact. energy: -2.296 local terms energy: -339.721067 where: bonds (distance) C4'-P energy: -73.993 bonds (distance) P-C4' energy: -83.185 flat angles C4'-P-C4' energy: -70.808 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -79.120 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -897.503862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.503862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.305875 (E_RNA) where: Base-Base interactions energy: -584.708 where: short stacking energy: -268.017 Base-Backbone interact. energy: -0.670 local terms energy: -316.927339 where: bonds (distance) C4'-P energy: -62.705 bonds (distance) P-C4' energy: -63.332 flat angles C4'-P-C4' energy: -73.863 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -75.233 Dist. restrs. and SS energy: 4.802 (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: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -887.182296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.182296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.006358 (E_RNA) where: Base-Base interactions energy: -576.369 where: short stacking energy: -253.753 Base-Backbone interact. energy: -1.151 local terms energy: -314.486797 where: bonds (distance) C4'-P energy: -62.797 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -87.824 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -57.549 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1567.326291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.326291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.525009 (E_RNA) where: Base-Base interactions energy: -1066.518 where: short stacking energy: -455.004 Base-Backbone interact. energy: -1.245 local terms energy: -505.761111 where: bonds (distance) C4'-P energy: -86.863 bonds (distance) P-C4' energy: -89.839 flat angles C4'-P-C4' energy: -106.481 flat angles P-C4'-P energy: -73.097 tors. eta vs tors. theta energy: -149.481 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1453.688439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.688439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.472547 (E_RNA) where: Base-Base interactions energy: -1004.109 where: short stacking energy: -431.005 Base-Backbone interact. energy: -3.135 local terms energy: -453.228405 where: bonds (distance) C4'-P energy: -88.009 bonds (distance) P-C4' energy: -78.925 flat angles C4'-P-C4' energy: -101.611 flat angles P-C4'-P energy: -62.695 tors. eta vs tors. theta energy: -121.988 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1455.430207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.430207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.948103 (E_RNA) where: Base-Base interactions energy: -1010.063 where: short stacking energy: -429.766 Base-Backbone interact. energy: -0.452 local terms energy: -454.432799 where: bonds (distance) C4'-P energy: -84.096 bonds (distance) P-C4' energy: -81.469 flat angles C4'-P-C4' energy: -87.516 flat angles P-C4'-P energy: -59.443 tors. eta vs tors. theta energy: -141.909 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1259.391725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.391725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.119029 (E_RNA) where: Base-Base interactions energy: -849.969 where: short stacking energy: -365.253 Base-Backbone interact. energy: 0.448 local terms energy: -410.598210 where: bonds (distance) C4'-P energy: -84.398 bonds (distance) P-C4' energy: -74.558 flat angles C4'-P-C4' energy: -97.299 flat angles P-C4'-P energy: -47.759 tors. eta vs tors. theta energy: -106.584 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1172.139331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.139331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.808062 (E_RNA) where: Base-Base interactions energy: -787.330 where: short stacking energy: -358.491 Base-Backbone interact. energy: -1.848 local terms energy: -384.630594 where: bonds (distance) C4'-P energy: -66.666 bonds (distance) P-C4' energy: -80.280 flat angles C4'-P-C4' energy: -88.551 flat angles P-C4'-P energy: -54.218 tors. eta vs tors. theta energy: -94.915 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1061.026008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.026008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.604797 (E_RNA) where: Base-Base interactions energy: -682.470 where: short stacking energy: -313.098 Base-Backbone interact. energy: -2.383 local terms energy: -377.751567 where: bonds (distance) C4'-P energy: -77.515 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -80.913 flat angles P-C4'-P energy: -64.706 tors. eta vs tors. theta energy: -83.615 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1008.055922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.055922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.447794 (E_RNA) where: Base-Base interactions energy: -646.150 where: short stacking energy: -289.361 Base-Backbone interact. energy: 2.862 local terms energy: -371.160177 where: bonds (distance) C4'-P energy: -71.001 bonds (distance) P-C4' energy: -78.578 flat angles C4'-P-C4' energy: -71.681 flat angles P-C4'-P energy: -69.248 tors. eta vs tors. theta energy: -80.652 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -946.332050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.332050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.551802 (E_RNA) where: Base-Base interactions energy: -612.870 where: short stacking energy: -252.428 Base-Backbone interact. energy: 1.122 local terms energy: -335.803913 where: bonds (distance) C4'-P energy: -70.402 bonds (distance) P-C4' energy: -73.838 flat angles C4'-P-C4' energy: -77.685 flat angles P-C4'-P energy: -52.547 tors. eta vs tors. theta energy: -61.333 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: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -919.112459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.112459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.041997 (E_RNA) where: Base-Base interactions energy: -613.196 where: short stacking energy: -260.012 Base-Backbone interact. energy: 1.755 local terms energy: -310.601290 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -60.630 flat angles C4'-P-C4' energy: -83.519 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -65.577 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: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -886.699082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.699082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.321750 (E_RNA) where: Base-Base interactions energy: -582.267 where: short stacking energy: -242.597 Base-Backbone interact. energy: -3.492 local terms energy: -305.562801 where: bonds (distance) C4'-P energy: -73.619 bonds (distance) P-C4' energy: -71.589 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -49.667 tors. eta vs tors. theta energy: -54.592 Dist. restrs. and SS energy: 4.623 (S_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: 304 Temperature: 0.900000 Total energy: -1577.619255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.619255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.478556 (E_RNA) where: Base-Base interactions energy: -1099.395 where: short stacking energy: -464.758 Base-Backbone interact. energy: 1.554 local terms energy: -482.637063 where: bonds (distance) C4'-P energy: -74.599 bonds (distance) P-C4' energy: -92.122 flat angles C4'-P-C4' energy: -99.504 flat angles P-C4'-P energy: -66.744 tors. eta vs tors. theta energy: -149.667 Dist. restrs. and SS energy: 2.859 (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: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1465.742931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.742931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.098463 (E_RNA) where: Base-Base interactions energy: -988.980 where: short stacking energy: -410.966 Base-Backbone interact. energy: -0.667 local terms energy: -479.451423 where: bonds (distance) C4'-P energy: -90.070 bonds (distance) P-C4' energy: -94.323 flat angles C4'-P-C4' energy: -99.655 flat angles P-C4'-P energy: -62.351 tors. eta vs tors. theta energy: -133.053 Dist. restrs. and SS energy: 3.356 (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: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1441.823695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.823695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.183750 (E_RNA) where: Base-Base interactions energy: -984.396 where: short stacking energy: -427.832 Base-Backbone interact. energy: -2.178 local terms energy: -465.609460 where: bonds (distance) C4'-P energy: -78.875 bonds (distance) P-C4' energy: -83.579 flat angles C4'-P-C4' energy: -102.912 flat angles P-C4'-P energy: -62.028 tors. eta vs tors. theta energy: -138.215 Dist. restrs. and SS energy: 10.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1221.608543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.608543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.058633 (E_RNA) where: Base-Base interactions energy: -830.541 where: short stacking energy: -335.823 Base-Backbone interact. energy: 2.721 local terms energy: -394.239434 where: bonds (distance) C4'-P energy: -68.822 bonds (distance) P-C4' energy: -72.088 flat angles C4'-P-C4' energy: -97.731 flat angles P-C4'-P energy: -58.640 tors. eta vs tors. theta energy: -96.959 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1168.575960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.575960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.909315 (E_RNA) where: Base-Base interactions energy: -769.478 where: short stacking energy: -360.030 Base-Backbone interact. energy: 0.009 local terms energy: -401.439707 where: bonds (distance) C4'-P energy: -84.015 bonds (distance) P-C4' energy: -70.614 flat angles C4'-P-C4' energy: -79.589 flat angles P-C4'-P energy: -60.498 tors. eta vs tors. theta energy: -106.724 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1058.548072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.548072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.774600 (E_RNA) where: Base-Base interactions energy: -696.489 where: short stacking energy: -313.147 Base-Backbone interact. energy: -3.090 local terms energy: -360.195636 where: bonds (distance) C4'-P energy: -66.478 bonds (distance) P-C4' energy: -70.219 flat angles C4'-P-C4' energy: -85.184 flat angles P-C4'-P energy: -52.840 tors. eta vs tors. theta energy: -85.474 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -977.709140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.709140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.452073 (E_RNA) where: Base-Base interactions energy: -646.842 where: short stacking energy: -264.871 Base-Backbone interact. energy: -1.995 local terms energy: -329.614756 where: bonds (distance) C4'-P energy: -69.727 bonds (distance) P-C4' energy: -66.521 flat angles C4'-P-C4' energy: -72.633 flat angles P-C4'-P energy: -52.252 tors. eta vs tors. theta energy: -68.482 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -945.128051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.128051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.239375 (E_RNA) where: Base-Base interactions energy: -622.904 where: short stacking energy: -266.804 Base-Backbone interact. energy: 1.616 local terms energy: -327.952086 where: bonds (distance) C4'-P energy: -66.150 bonds (distance) P-C4' energy: -74.025 flat angles C4'-P-C4' energy: -76.469 flat angles P-C4'-P energy: -44.886 tors. eta vs tors. theta energy: -66.422 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: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -920.831203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.831203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.719377 (E_RNA) where: Base-Base interactions energy: -589.168 where: short stacking energy: -253.352 Base-Backbone interact. energy: 2.253 local terms energy: -336.804373 where: bonds (distance) C4'-P energy: -78.934 bonds (distance) P-C4' energy: -74.218 flat angles C4'-P-C4' energy: -69.443 flat angles P-C4'-P energy: -56.564 tors. eta vs tors. theta energy: -57.646 Dist. restrs. and SS energy: 2.888 (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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -869.502952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.502952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.857854 (E_RNA) where: Base-Base interactions energy: -542.614 where: short stacking energy: -223.281 Base-Backbone interact. energy: 4.913 local terms energy: -334.157199 where: bonds (distance) C4'-P energy: -75.362 bonds (distance) P-C4' energy: -80.937 flat angles C4'-P-C4' energy: -69.704 flat angles P-C4'-P energy: -54.573 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1555.484728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.484728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.453365 (E_RNA) where: Base-Base interactions energy: -1083.219 where: short stacking energy: -453.437 Base-Backbone interact. energy: 1.427 local terms energy: -476.661239 where: bonds (distance) C4'-P energy: -80.074 bonds (distance) P-C4' energy: -86.768 flat angles C4'-P-C4' energy: -104.301 flat angles P-C4'-P energy: -62.022 tors. eta vs tors. theta energy: -143.497 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1441.104259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.104259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.549172 (E_RNA) where: Base-Base interactions energy: -977.646 where: short stacking energy: -406.026 Base-Backbone interact. energy: -0.636 local terms energy: -466.267011 where: bonds (distance) C4'-P energy: -76.843 bonds (distance) P-C4' energy: -93.354 flat angles C4'-P-C4' energy: -105.058 flat angles P-C4'-P energy: -64.435 tors. eta vs tors. theta energy: -126.577 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: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1442.755689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.755689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.688857 (E_RNA) where: Base-Base interactions energy: -996.797 where: short stacking energy: -422.835 Base-Backbone interact. energy: 0.320 local terms energy: -456.212061 where: bonds (distance) C4'-P energy: -87.443 bonds (distance) P-C4' energy: -79.822 flat angles C4'-P-C4' energy: -99.424 flat angles P-C4'-P energy: -58.097 tors. eta vs tors. theta energy: -131.426 Dist. restrs. and SS energy: 9.933 (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: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1238.008674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.008674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.599625 (E_RNA) where: Base-Base interactions energy: -842.655 where: short stacking energy: -360.816 Base-Backbone interact. energy: -1.648 local terms energy: -394.297133 where: bonds (distance) C4'-P energy: -68.811 bonds (distance) P-C4' energy: -88.230 flat angles C4'-P-C4' energy: -82.937 flat angles P-C4'-P energy: -57.523 tors. eta vs tors. theta energy: -96.797 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: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1203.823675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.823675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.720467 (E_RNA) where: Base-Base interactions energy: -821.462 where: short stacking energy: -352.177 Base-Backbone interact. energy: -1.049 local terms energy: -383.209038 where: bonds (distance) C4'-P energy: -59.936 bonds (distance) P-C4' energy: -94.708 flat angles C4'-P-C4' energy: -78.172 flat angles P-C4'-P energy: -49.554 tors. eta vs tors. theta energy: -100.839 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1051.524588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.524588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.775959 (E_RNA) where: Base-Base interactions energy: -684.092 where: short stacking energy: -309.532 Base-Backbone interact. energy: -0.491 local terms energy: -368.192981 where: bonds (distance) C4'-P energy: -80.912 bonds (distance) P-C4' energy: -62.372 flat angles C4'-P-C4' energy: -87.746 flat angles P-C4'-P energy: -56.880 tors. eta vs tors. theta energy: -80.283 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: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -992.046344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.046344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.573623 (E_RNA) where: Base-Base interactions energy: -649.645 where: short stacking energy: -300.923 Base-Backbone interact. energy: -0.506 local terms energy: -344.423196 where: bonds (distance) C4'-P energy: -73.831 bonds (distance) P-C4' energy: -69.017 flat angles C4'-P-C4' energy: -68.786 flat angles P-C4'-P energy: -54.234 tors. eta vs tors. theta energy: -78.556 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: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -950.558986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.558986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.286430 (E_RNA) where: Base-Base interactions energy: -618.796 where: short stacking energy: -269.224 Base-Backbone interact. energy: 0.151 local terms energy: -334.641970 where: bonds (distance) C4'-P energy: -57.258 bonds (distance) P-C4' energy: -63.509 flat angles C4'-P-C4' energy: -81.744 flat angles P-C4'-P energy: -59.161 tors. eta vs tors. theta energy: -72.970 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -936.295058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.295058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.760066 (E_RNA) where: Base-Base interactions energy: -598.856 where: short stacking energy: -265.727 Base-Backbone interact. energy: 0.927 local terms energy: -341.831668 where: bonds (distance) C4'-P energy: -74.455 bonds (distance) P-C4' energy: -81.896 flat angles C4'-P-C4' energy: -66.019 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -76.954 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -888.810179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.810179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.434276 (E_RNA) where: Base-Base interactions energy: -571.549 where: short stacking energy: -255.169 Base-Backbone interact. energy: 0.171 local terms energy: -322.056205 where: bonds (distance) C4'-P energy: -74.655 bonds (distance) P-C4' energy: -63.821 flat angles C4'-P-C4' energy: -71.480 flat angles P-C4'-P energy: -43.986 tors. eta vs tors. theta energy: -68.115 Dist. restrs. and SS energy: 4.624 (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: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1560.712199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.712199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.335207 (E_RNA) where: Base-Base interactions energy: -1097.435 where: short stacking energy: -456.654 Base-Backbone interact. energy: -1.746 local terms energy: -465.154767 where: bonds (distance) C4'-P energy: -74.689 bonds (distance) P-C4' energy: -91.305 flat angles C4'-P-C4' energy: -88.989 flat angles P-C4'-P energy: -66.609 tors. eta vs tors. theta energy: -143.563 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1463.418531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.418531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.684992 (E_RNA) where: Base-Base interactions energy: -1007.390 where: short stacking energy: -397.521 Base-Backbone interact. energy: -1.004 local terms energy: -459.290802 where: bonds (distance) C4'-P energy: -84.972 bonds (distance) P-C4' energy: -77.893 flat angles C4'-P-C4' energy: -97.497 flat angles P-C4'-P energy: -68.025 tors. eta vs tors. theta energy: -130.905 Dist. restrs. and SS energy: 4.266 (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: 306 Temperature: 1.000000 Total energy: -1404.097100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.097100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.596654 (E_RNA) where: Base-Base interactions energy: -974.665 where: short stacking energy: -411.238 Base-Backbone interact. energy: -1.826 local terms energy: -437.105733 where: bonds (distance) C4'-P energy: -80.741 bonds (distance) P-C4' energy: -78.931 flat angles C4'-P-C4' energy: -84.782 flat angles P-C4'-P energy: -60.779 tors. eta vs tors. theta energy: -131.872 Dist. restrs. and SS energy: 9.500 (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: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1273.479837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.479837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.864102 (E_RNA) where: Base-Base interactions energy: -844.223 where: short stacking energy: -367.674 Base-Backbone interact. energy: -4.031 local terms energy: -426.609756 where: bonds (distance) C4'-P energy: -82.822 bonds (distance) P-C4' energy: -81.901 flat angles C4'-P-C4' energy: -90.180 flat angles P-C4'-P energy: -62.472 tors. eta vs tors. theta energy: -109.236 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1205.477536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.477536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.563551 (E_RNA) where: Base-Base interactions energy: -812.393 where: short stacking energy: -369.700 Base-Backbone interact. energy: -2.278 local terms energy: -392.892621 where: bonds (distance) C4'-P energy: -76.225 bonds (distance) P-C4' energy: -85.441 flat angles C4'-P-C4' energy: -79.843 flat angles P-C4'-P energy: -47.432 tors. eta vs tors. theta energy: -103.952 Dist. restrs. and SS energy: 2.086 (S_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: 306 Temperature: 1.150000 Total energy: -1030.040893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.040893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.006780 (E_RNA) where: Base-Base interactions energy: -680.930 where: short stacking energy: -315.596 Base-Backbone interact. energy: 1.366 local terms energy: -351.443081 where: bonds (distance) C4'-P energy: -63.821 bonds (distance) P-C4' energy: -73.780 flat angles C4'-P-C4' energy: -89.085 flat angles P-C4'-P energy: -44.729 tors. eta vs tors. theta energy: -80.028 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: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1041.031107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.031107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.969040 (E_RNA) where: Base-Base interactions energy: -683.588 where: short stacking energy: -279.452 Base-Backbone interact. energy: -0.624 local terms energy: -359.756665 where: bonds (distance) C4'-P energy: -76.074 bonds (distance) P-C4' energy: -70.665 flat angles C4'-P-C4' energy: -81.344 flat angles P-C4'-P energy: -43.932 tors. eta vs tors. theta energy: -87.741 Dist. restrs. and SS energy: 2.938 (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: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -963.386772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.386772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.905641 (E_RNA) where: Base-Base interactions energy: -635.093 where: short stacking energy: -271.502 Base-Backbone interact. energy: -0.881 local terms energy: -328.931457 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -68.648 flat angles C4'-P-C4' energy: -80.616 flat angles P-C4'-P energy: -48.046 tors. eta vs tors. theta energy: -76.872 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: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -937.902436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.902436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.619194 (E_RNA) where: Base-Base interactions energy: -627.451 where: short stacking energy: -264.476 Base-Backbone interact. energy: -0.573 local terms energy: -311.595348 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -73.490 flat angles C4'-P-C4' energy: -77.005 flat angles P-C4'-P energy: -55.554 tors. eta vs tors. theta energy: -53.350 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: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -874.913293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.913293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.399693 (E_RNA) where: Base-Base interactions energy: -559.610 where: short stacking energy: -241.611 Base-Backbone interact. energy: 0.775 local terms energy: -318.564209 where: bonds (distance) C4'-P energy: -63.225 bonds (distance) P-C4' energy: -82.530 flat angles C4'-P-C4' energy: -68.650 flat angles P-C4'-P energy: -44.791 tors. eta vs tors. theta energy: -59.368 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: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1552.917882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.917882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.762819 (E_RNA) where: Base-Base interactions energy: -1070.302 where: short stacking energy: -441.589 Base-Backbone interact. energy: -1.898 local terms energy: -484.562393 where: bonds (distance) C4'-P energy: -89.658 bonds (distance) P-C4' energy: -98.214 flat angles C4'-P-C4' energy: -93.294 flat angles P-C4'-P energy: -62.531 tors. eta vs tors. theta energy: -140.865 Dist. restrs. and SS energy: 3.845 (S_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: 307 Temperature: 0.950000 Total energy: -1467.578773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.578773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.828077 (E_RNA) where: Base-Base interactions energy: -1001.030 where: short stacking energy: -402.633 Base-Backbone interact. energy: -0.965 local terms energy: -470.833698 where: bonds (distance) C4'-P energy: -87.151 bonds (distance) P-C4' energy: -93.095 flat angles C4'-P-C4' energy: -93.062 flat angles P-C4'-P energy: -72.625 tors. eta vs tors. theta energy: -124.901 Dist. restrs. and SS energy: 5.249 (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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1408.745484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.745484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.620662 (E_RNA) where: Base-Base interactions energy: -978.379 where: short stacking energy: -405.008 Base-Backbone interact. energy: 1.635 local terms energy: -441.876722 where: bonds (distance) C4'-P energy: -78.061 bonds (distance) P-C4' energy: -69.881 flat angles C4'-P-C4' energy: -91.418 flat angles P-C4'-P energy: -72.520 tors. eta vs tors. theta energy: -129.997 Dist. restrs. and SS energy: 9.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1234.186054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.186054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.824263 (E_RNA) where: Base-Base interactions energy: -821.285 where: short stacking energy: -353.502 Base-Backbone interact. energy: -1.782 local terms energy: -412.757141 where: bonds (distance) C4'-P energy: -77.932 bonds (distance) P-C4' energy: -73.956 flat angles C4'-P-C4' energy: -92.461 flat angles P-C4'-P energy: -61.037 tors. eta vs tors. theta energy: -107.371 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1189.356981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.356981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.177200 (E_RNA) where: Base-Base interactions energy: -804.201 where: short stacking energy: -359.152 Base-Backbone interact. energy: -1.242 local terms energy: -386.733957 where: bonds (distance) C4'-P energy: -76.877 bonds (distance) P-C4' energy: -67.679 flat angles C4'-P-C4' energy: -80.070 flat angles P-C4'-P energy: -56.354 tors. eta vs tors. theta energy: -105.754 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1047.007842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.007842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.916873 (E_RNA) where: Base-Base interactions energy: -675.708 where: short stacking energy: -303.223 Base-Backbone interact. energy: -2.042 local terms energy: -371.167012 where: bonds (distance) C4'-P energy: -69.631 bonds (distance) P-C4' energy: -89.788 flat angles C4'-P-C4' energy: -86.731 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -90.189 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: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -991.632128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.632128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.486287 (E_RNA) where: Base-Base interactions energy: -641.914 where: short stacking energy: -273.269 Base-Backbone interact. energy: -0.812 local terms energy: -349.760273 where: bonds (distance) C4'-P energy: -67.614 bonds (distance) P-C4' energy: -69.023 flat angles C4'-P-C4' energy: -77.588 flat angles P-C4'-P energy: -55.660 tors. eta vs tors. theta energy: -79.876 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: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -951.547995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.547995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.259347 (E_RNA) where: Base-Base interactions energy: -609.853 where: short stacking energy: -282.230 Base-Backbone interact. energy: -0.364 local terms energy: -344.042408 where: bonds (distance) C4'-P energy: -76.697 bonds (distance) P-C4' energy: -76.400 flat angles C4'-P-C4' energy: -83.684 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -69.786 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -947.057891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.057891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.756964 (E_RNA) where: Base-Base interactions energy: -627.107 where: short stacking energy: -272.685 Base-Backbone interact. energy: -0.746 local terms energy: -319.903706 where: bonds (distance) C4'-P energy: -56.251 bonds (distance) P-C4' energy: -77.635 flat angles C4'-P-C4' energy: -75.775 flat angles P-C4'-P energy: -48.152 tors. eta vs tors. theta energy: -62.091 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: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -836.258464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.258464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.604919 (E_RNA) where: Base-Base interactions energy: -557.774 where: short stacking energy: -234.162 Base-Backbone interact. energy: 2.966 local terms energy: -291.796466 where: bonds (distance) C4'-P energy: -63.687 bonds (distance) P-C4' energy: -76.167 flat angles C4'-P-C4' energy: -71.487 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 10.346 (S_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: 308 Temperature: 0.900000 Total energy: -1545.926885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.926885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.839658 (E_RNA) where: Base-Base interactions energy: -1073.453 where: short stacking energy: -459.364 Base-Backbone interact. energy: -2.549 local terms energy: -472.837365 where: bonds (distance) C4'-P energy: -78.401 bonds (distance) P-C4' energy: -87.831 flat angles C4'-P-C4' energy: -96.496 flat angles P-C4'-P energy: -66.576 tors. eta vs tors. theta energy: -143.533 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: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1460.550065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.550065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.101540 (E_RNA) where: Base-Base interactions energy: -1005.480 where: short stacking energy: -403.121 Base-Backbone interact. energy: -3.092 local terms energy: -454.529183 where: bonds (distance) C4'-P energy: -89.114 bonds (distance) P-C4' energy: -90.690 flat angles C4'-P-C4' energy: -93.429 flat angles P-C4'-P energy: -62.066 tors. eta vs tors. theta energy: -119.231 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1412.907204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.907204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.098241 (E_RNA) where: Base-Base interactions energy: -962.839 where: short stacking energy: -406.850 Base-Backbone interact. energy: -0.348 local terms energy: -458.911669 where: bonds (distance) C4'-P energy: -99.906 bonds (distance) P-C4' energy: -69.215 flat angles C4'-P-C4' energy: -90.533 flat angles P-C4'-P energy: -67.633 tors. eta vs tors. theta energy: -131.624 Dist. restrs. and SS energy: 9.191 (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: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1241.447408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.447408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.272460 (E_RNA) where: Base-Base interactions energy: -825.308 where: short stacking energy: -357.523 Base-Backbone interact. energy: 1.120 local terms energy: -419.085110 where: bonds (distance) C4'-P energy: -76.974 bonds (distance) P-C4' energy: -79.062 flat angles C4'-P-C4' energy: -94.485 flat angles P-C4'-P energy: -66.348 tors. eta vs tors. theta energy: -102.216 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1215.537539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.537539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.654845 (E_RNA) where: Base-Base interactions energy: -819.073 where: short stacking energy: -356.462 Base-Backbone interact. energy: 3.695 local terms energy: -401.277131 where: bonds (distance) C4'-P energy: -87.294 bonds (distance) P-C4' energy: -59.251 flat angles C4'-P-C4' energy: -84.725 flat angles P-C4'-P energy: -67.872 tors. eta vs tors. theta energy: -102.135 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1080.240146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.240146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.983108 (E_RNA) where: Base-Base interactions energy: -698.712 where: short stacking energy: -296.012 Base-Backbone interact. energy: 0.783 local terms energy: -387.053352 where: bonds (distance) C4'-P energy: -75.348 bonds (distance) P-C4' energy: -82.391 flat angles C4'-P-C4' energy: -74.001 flat angles P-C4'-P energy: -61.569 tors. eta vs tors. theta energy: -93.744 Dist. restrs. and SS energy: 4.743 (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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1035.014354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.014354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.360064 (E_RNA) where: Base-Base interactions energy: -663.361 where: short stacking energy: -298.852 Base-Backbone interact. energy: 0.604 local terms energy: -374.603127 where: bonds (distance) C4'-P energy: -87.720 bonds (distance) P-C4' energy: -81.763 flat angles C4'-P-C4' energy: -76.633 flat angles P-C4'-P energy: -51.201 tors. eta vs tors. theta energy: -77.286 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -982.998830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.998830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.150975 (E_RNA) where: Base-Base interactions energy: -640.510 where: short stacking energy: -269.057 Base-Backbone interact. energy: -2.314 local terms energy: -341.327012 where: bonds (distance) C4'-P energy: -68.468 bonds (distance) P-C4' energy: -73.389 flat angles C4'-P-C4' energy: -85.839 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -71.918 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -956.814843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.814843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.590516 (E_RNA) where: Base-Base interactions energy: -616.937 where: short stacking energy: -263.465 Base-Backbone interact. energy: 0.112 local terms energy: -342.764773 where: bonds (distance) C4'-P energy: -62.971 bonds (distance) P-C4' energy: -78.334 flat angles C4'-P-C4' energy: -84.344 flat angles P-C4'-P energy: -52.781 tors. eta vs tors. theta energy: -64.335 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: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -848.893300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.893300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.641598 (E_RNA) where: Base-Base interactions energy: -557.245 where: short stacking energy: -250.627 Base-Backbone interact. energy: 2.335 local terms energy: -298.732258 where: bonds (distance) C4'-P energy: -66.844 bonds (distance) P-C4' energy: -72.119 flat angles C4'-P-C4' energy: -68.722 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -55.631 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1570.879851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.879851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.760175 (E_RNA) where: Base-Base interactions energy: -1099.228 where: short stacking energy: -456.978 Base-Backbone interact. energy: -0.502 local terms energy: -475.030320 where: bonds (distance) C4'-P energy: -83.033 bonds (distance) P-C4' energy: -86.989 flat angles C4'-P-C4' energy: -100.430 flat angles P-C4'-P energy: -62.621 tors. eta vs tors. theta energy: -141.957 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1462.479423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.479423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.920407 (E_RNA) where: Base-Base interactions energy: -986.398 where: short stacking energy: -418.217 Base-Backbone interact. energy: -0.183 local terms energy: -484.339183 where: bonds (distance) C4'-P energy: -96.300 bonds (distance) P-C4' energy: -86.221 flat angles C4'-P-C4' energy: -98.166 flat angles P-C4'-P energy: -68.402 tors. eta vs tors. theta energy: -135.251 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1440.552334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.552334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.961967 (E_RNA) where: Base-Base interactions energy: -984.222 where: short stacking energy: -407.420 Base-Backbone interact. energy: -2.693 local terms energy: -456.047078 where: bonds (distance) C4'-P energy: -83.129 bonds (distance) P-C4' energy: -80.549 flat angles C4'-P-C4' energy: -101.557 flat angles P-C4'-P energy: -61.980 tors. eta vs tors. theta energy: -128.832 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1277.855427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.855427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.101674 (E_RNA) where: Base-Base interactions energy: -854.564 where: short stacking energy: -371.460 Base-Backbone interact. energy: -1.031 local terms energy: -423.507072 where: bonds (distance) C4'-P energy: -76.000 bonds (distance) P-C4' energy: -87.228 flat angles C4'-P-C4' energy: -92.981 flat angles P-C4'-P energy: -60.033 tors. eta vs tors. theta energy: -107.265 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: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1203.197932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.197932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.686687 (E_RNA) where: Base-Base interactions energy: -796.184 where: short stacking energy: -331.622 Base-Backbone interact. energy: -1.816 local terms energy: -407.686240 where: bonds (distance) C4'-P energy: -77.958 bonds (distance) P-C4' energy: -77.713 flat angles C4'-P-C4' energy: -86.349 flat angles P-C4'-P energy: -70.493 tors. eta vs tors. theta energy: -95.172 Dist. restrs. and SS energy: 2.489 (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: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1086.266896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.266896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.373817 (E_RNA) where: Base-Base interactions energy: -724.977 where: short stacking energy: -311.800 Base-Backbone interact. energy: 0.814 local terms energy: -367.210414 where: bonds (distance) C4'-P energy: -69.349 bonds (distance) P-C4' energy: -72.025 flat angles C4'-P-C4' energy: -90.722 flat angles P-C4'-P energy: -60.295 tors. eta vs tors. theta energy: -74.821 Dist. restrs. and SS energy: 5.107 (S_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: 309 Temperature: 1.200000 Total energy: -987.616533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.616533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.236642 (E_RNA) where: Base-Base interactions energy: -637.096 where: short stacking energy: -272.978 Base-Backbone interact. energy: -2.285 local terms energy: -356.854979 where: bonds (distance) C4'-P energy: -76.045 bonds (distance) P-C4' energy: -71.137 flat angles C4'-P-C4' energy: -77.211 flat angles P-C4'-P energy: -56.274 tors. eta vs tors. theta energy: -76.188 Dist. restrs. and SS energy: 8.620 (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: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -954.496612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.496612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.460394 (E_RNA) where: Base-Base interactions energy: -594.334 where: short stacking energy: -255.147 Base-Backbone interact. energy: -0.734 local terms energy: -360.391728 where: bonds (distance) C4'-P energy: -66.959 bonds (distance) P-C4' energy: -84.691 flat angles C4'-P-C4' energy: -83.135 flat angles P-C4'-P energy: -55.268 tors. eta vs tors. theta energy: -70.339 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -916.195063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.195063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.058188 (E_RNA) where: Base-Base interactions energy: -618.451 where: short stacking energy: -264.095 Base-Backbone interact. energy: -0.636 local terms energy: -297.971746 where: bonds (distance) C4'-P energy: -57.350 bonds (distance) P-C4' energy: -72.626 flat angles C4'-P-C4' energy: -71.900 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -57.759 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: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -871.906047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.906047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.298118 (E_RNA) where: Base-Base interactions energy: -570.974 where: short stacking energy: -244.725 Base-Backbone interact. energy: -0.023 local terms energy: -303.301662 where: bonds (distance) C4'-P energy: -67.386 bonds (distance) P-C4' energy: -69.735 flat angles C4'-P-C4' energy: -62.962 flat angles P-C4'-P energy: -51.192 tors. eta vs tors. theta energy: -52.027 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: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1581.289241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.289241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.435995 (E_RNA) where: Base-Base interactions energy: -1110.009 where: short stacking energy: -456.947 Base-Backbone interact. energy: 1.434 local terms energy: -475.860590 where: bonds (distance) C4'-P energy: -93.760 bonds (distance) P-C4' energy: -74.973 flat angles C4'-P-C4' energy: -101.855 flat angles P-C4'-P energy: -55.883 tors. eta vs tors. theta energy: -149.389 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1457.164226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.164226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.119246 (E_RNA) where: Base-Base interactions energy: -985.815 where: short stacking energy: -427.599 Base-Backbone interact. energy: -2.639 local terms energy: -477.665362 where: bonds (distance) C4'-P energy: -89.902 bonds (distance) P-C4' energy: -85.332 flat angles C4'-P-C4' energy: -97.814 flat angles P-C4'-P energy: -62.506 tors. eta vs tors. theta energy: -142.112 Dist. restrs. and SS energy: 8.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1428.007740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.007740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.009503 (E_RNA) where: Base-Base interactions energy: -988.747 where: short stacking energy: -408.272 Base-Backbone interact. energy: 1.277 local terms energy: -443.540269 where: bonds (distance) C4'-P energy: -78.989 bonds (distance) P-C4' energy: -88.938 flat angles C4'-P-C4' energy: -85.023 flat angles P-C4'-P energy: -58.171 tors. eta vs tors. theta energy: -132.420 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1258.477808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.477808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.175693 (E_RNA) where: Base-Base interactions energy: -835.949 where: short stacking energy: -360.544 Base-Backbone interact. energy: -2.033 local terms energy: -421.192909 where: bonds (distance) C4'-P energy: -78.157 bonds (distance) P-C4' energy: -77.765 flat angles C4'-P-C4' energy: -91.001 flat angles P-C4'-P energy: -63.835 tors. eta vs tors. theta energy: -110.435 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: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1192.850793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.850793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.545532 (E_RNA) where: Base-Base interactions energy: -796.643 where: short stacking energy: -334.036 Base-Backbone interact. energy: -1.635 local terms energy: -397.267139 where: bonds (distance) C4'-P energy: -80.425 bonds (distance) P-C4' energy: -77.157 flat angles C4'-P-C4' energy: -89.240 flat angles P-C4'-P energy: -60.291 tors. eta vs tors. theta energy: -90.154 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1093.025249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.025249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.964009 (E_RNA) where: Base-Base interactions energy: -724.750 where: short stacking energy: -335.105 Base-Backbone interact. energy: 1.153 local terms energy: -373.367056 where: bonds (distance) C4'-P energy: -80.172 bonds (distance) P-C4' energy: -71.848 flat angles C4'-P-C4' energy: -83.434 flat angles P-C4'-P energy: -54.446 tors. eta vs tors. theta energy: -83.467 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: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -991.461321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.461321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.181703 (E_RNA) where: Base-Base interactions energy: -661.415 where: short stacking energy: -277.701 Base-Backbone interact. energy: -1.625 local terms energy: -331.141937 where: bonds (distance) C4'-P energy: -83.935 bonds (distance) P-C4' energy: -68.243 flat angles C4'-P-C4' energy: -63.262 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -72.601 Dist. restrs. and SS energy: 2.720 (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: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -969.415386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.415386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.247275 (E_RNA) where: Base-Base interactions energy: -626.037 where: short stacking energy: -278.088 Base-Backbone interact. energy: 1.389 local terms energy: -346.599439 where: bonds (distance) C4'-P energy: -58.031 bonds (distance) P-C4' energy: -84.955 flat angles C4'-P-C4' energy: -79.569 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -79.278 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: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -938.253392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.253392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.835356 (E_RNA) where: Base-Base interactions energy: -625.523 where: short stacking energy: -277.029 Base-Backbone interact. energy: -0.186 local terms energy: -313.126241 where: bonds (distance) C4'-P energy: -57.927 bonds (distance) P-C4' energy: -76.884 flat angles C4'-P-C4' energy: -76.474 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -57.337 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: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -896.223399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.223399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.097790 (E_RNA) where: Base-Base interactions energy: -590.024 where: short stacking energy: -263.223 Base-Backbone interact. energy: 2.412 local terms energy: -312.485360 where: bonds (distance) C4'-P energy: -64.158 bonds (distance) P-C4' energy: -74.661 flat angles C4'-P-C4' energy: -72.276 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -59.819 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1577.199748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.199748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.450842 (E_RNA) where: Base-Base interactions energy: -1100.952 where: short stacking energy: -458.970 Base-Backbone interact. energy: -1.184 local terms energy: -478.314643 where: bonds (distance) C4'-P energy: -80.081 bonds (distance) P-C4' energy: -83.606 flat angles C4'-P-C4' energy: -95.363 flat angles P-C4'-P energy: -75.617 tors. eta vs tors. theta energy: -143.648 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1472.115545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.115545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.346760 (E_RNA) where: Base-Base interactions energy: -1001.892 where: short stacking energy: -433.749 Base-Backbone interact. energy: -1.212 local terms energy: -478.243420 where: bonds (distance) C4'-P energy: -86.029 bonds (distance) P-C4' energy: -81.165 flat angles C4'-P-C4' energy: -98.407 flat angles P-C4'-P energy: -71.391 tors. eta vs tors. theta energy: -141.251 Dist. restrs. and SS energy: 9.231 (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: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1405.434195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.434195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.899155 (E_RNA) where: Base-Base interactions energy: -976.292 where: short stacking energy: -407.323 Base-Backbone interact. energy: 2.081 local terms energy: -433.688994 where: bonds (distance) C4'-P energy: -84.574 bonds (distance) P-C4' energy: -73.175 flat angles C4'-P-C4' energy: -87.294 flat angles P-C4'-P energy: -65.833 tors. eta vs tors. theta energy: -122.813 Dist. restrs. and SS energy: 2.465 (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: 311 Temperature: 1.050000 Total energy: -1274.787273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.787273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.569413 (E_RNA) where: Base-Base interactions energy: -878.390 where: short stacking energy: -378.741 Base-Backbone interact. energy: -0.813 local terms energy: -396.365905 where: bonds (distance) C4'-P energy: -64.999 bonds (distance) P-C4' energy: -74.820 flat angles C4'-P-C4' energy: -91.252 flat angles P-C4'-P energy: -52.161 tors. eta vs tors. theta energy: -113.134 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: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1175.172913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.172913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.422200 (E_RNA) where: Base-Base interactions energy: -775.578 where: short stacking energy: -335.254 Base-Backbone interact. energy: -2.295 local terms energy: -400.548477 where: bonds (distance) C4'-P energy: -79.433 bonds (distance) P-C4' energy: -91.159 flat angles C4'-P-C4' energy: -65.268 flat angles P-C4'-P energy: -60.044 tors. eta vs tors. theta energy: -104.644 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: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1020.272518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.272518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.476710 (E_RNA) where: Base-Base interactions energy: -660.822 where: short stacking energy: -286.361 Base-Backbone interact. energy: 1.446 local terms energy: -363.100764 where: bonds (distance) C4'-P energy: -71.244 bonds (distance) P-C4' energy: -77.359 flat angles C4'-P-C4' energy: -85.974 flat angles P-C4'-P energy: -63.605 tors. eta vs tors. theta energy: -64.920 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -967.321135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.321135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.325102 (E_RNA) where: Base-Base interactions energy: -599.754 where: short stacking energy: -271.047 Base-Backbone interact. energy: -1.603 local terms energy: -368.968195 where: bonds (distance) C4'-P energy: -73.046 bonds (distance) P-C4' energy: -81.055 flat angles C4'-P-C4' energy: -82.633 flat angles P-C4'-P energy: -55.587 tors. eta vs tors. theta energy: -76.646 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -961.560454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.560454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.688194 (E_RNA) where: Base-Base interactions energy: -645.577 where: short stacking energy: -268.154 Base-Backbone interact. energy: -1.144 local terms energy: -315.966829 where: bonds (distance) C4'-P energy: -63.915 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -76.801 flat angles P-C4'-P energy: -50.123 tors. eta vs tors. theta energy: -67.939 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: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -985.273541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.273541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.572552 (E_RNA) where: Base-Base interactions energy: -636.034 where: short stacking energy: -293.166 Base-Backbone interact. energy: -1.883 local terms energy: -349.656372 where: bonds (distance) C4'-P energy: -69.209 bonds (distance) P-C4' energy: -71.386 flat angles C4'-P-C4' energy: -79.150 flat angles P-C4'-P energy: -56.383 tors. eta vs tors. theta energy: -73.529 Dist. restrs. and SS energy: 2.299 (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: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -877.019584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.019584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.027008 (E_RNA) where: Base-Base interactions energy: -548.044 where: short stacking energy: -239.901 Base-Backbone interact. energy: -3.820 local terms energy: -329.163447 where: bonds (distance) C4'-P energy: -79.151 bonds (distance) P-C4' energy: -67.704 flat angles C4'-P-C4' energy: -69.605 flat angles P-C4'-P energy: -49.822 tors. eta vs tors. theta energy: -62.882 Dist. restrs. and SS energy: 4.007 (S_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: 312 Temperature: 0.900000 Total energy: -1555.465775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.465775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.938861 (E_RNA) where: Base-Base interactions energy: -1057.273 where: short stacking energy: -438.586 Base-Backbone interact. energy: -0.670 local terms energy: -501.996519 where: bonds (distance) C4'-P energy: -94.373 bonds (distance) P-C4' energy: -96.382 flat angles C4'-P-C4' energy: -104.170 flat angles P-C4'-P energy: -66.749 tors. eta vs tors. theta energy: -140.322 Dist. restrs. and SS energy: 4.473 (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: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1474.068077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.068077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.705919 (E_RNA) where: Base-Base interactions energy: -1020.085 where: short stacking energy: -438.702 Base-Backbone interact. energy: -0.352 local terms energy: -462.269267 where: bonds (distance) C4'-P energy: -78.938 bonds (distance) P-C4' energy: -75.076 flat angles C4'-P-C4' energy: -104.695 flat angles P-C4'-P energy: -69.698 tors. eta vs tors. theta energy: -133.862 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1410.849609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.849609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.302938 (E_RNA) where: Base-Base interactions energy: -967.368 where: short stacking energy: -407.678 Base-Backbone interact. energy: -1.444 local terms energy: -444.490525 where: bonds (distance) C4'-P energy: -86.069 bonds (distance) P-C4' energy: -82.144 flat angles C4'-P-C4' energy: -94.721 flat angles P-C4'-P energy: -52.880 tors. eta vs tors. theta energy: -128.676 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1293.950650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.950650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.889071 (E_RNA) where: Base-Base interactions energy: -871.631 where: short stacking energy: -368.385 Base-Backbone interact. energy: -0.656 local terms energy: -425.602355 where: bonds (distance) C4'-P energy: -71.976 bonds (distance) P-C4' energy: -84.237 flat angles C4'-P-C4' energy: -88.313 flat angles P-C4'-P energy: -62.550 tors. eta vs tors. theta energy: -118.526 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1185.453345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.453345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.888177 (E_RNA) where: Base-Base interactions energy: -785.085 where: short stacking energy: -336.190 Base-Backbone interact. energy: -0.075 local terms energy: -402.728229 where: bonds (distance) C4'-P energy: -80.413 bonds (distance) P-C4' energy: -88.151 flat angles C4'-P-C4' energy: -83.094 flat angles P-C4'-P energy: -57.470 tors. eta vs tors. theta energy: -93.600 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1081.131751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.131751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.816509 (E_RNA) where: Base-Base interactions energy: -698.851 where: short stacking energy: -305.217 Base-Backbone interact. energy: 0.397 local terms energy: -385.362227 where: bonds (distance) C4'-P energy: -84.398 bonds (distance) P-C4' energy: -66.815 flat angles C4'-P-C4' energy: -96.843 flat angles P-C4'-P energy: -53.257 tors. eta vs tors. theta energy: -84.048 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -994.716076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.716076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.464570 (E_RNA) where: Base-Base interactions energy: -678.913 where: short stacking energy: -289.959 Base-Backbone interact. energy: -3.238 local terms energy: -316.313450 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -56.552 flat angles C4'-P-C4' energy: -74.476 flat angles P-C4'-P energy: -49.155 tors. eta vs tors. theta energy: -89.947 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -952.704245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.704245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.839629 (E_RNA) where: Base-Base interactions energy: -608.786 where: short stacking energy: -266.644 Base-Backbone interact. energy: -0.856 local terms energy: -347.197946 where: bonds (distance) C4'-P energy: -73.817 bonds (distance) P-C4' energy: -76.367 flat angles C4'-P-C4' energy: -79.548 flat angles P-C4'-P energy: -48.954 tors. eta vs tors. theta energy: -68.511 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: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -929.615342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.615342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.016737 (E_RNA) where: Base-Base interactions energy: -603.608 where: short stacking energy: -281.508 Base-Backbone interact. energy: 0.131 local terms energy: -330.539666 where: bonds (distance) C4'-P energy: -73.520 bonds (distance) P-C4' energy: -69.396 flat angles C4'-P-C4' energy: -64.541 flat angles P-C4'-P energy: -46.462 tors. eta vs tors. theta energy: -76.621 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: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -864.667759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.667759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.472191 (E_RNA) where: Base-Base interactions energy: -574.387 where: short stacking energy: -240.840 Base-Backbone interact. energy: 0.244 local terms energy: -299.328727 where: bonds (distance) C4'-P energy: -76.820 bonds (distance) P-C4' energy: -63.626 flat angles C4'-P-C4' energy: -71.220 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 8.804 (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: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1561.838711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.838711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.390486 (E_RNA) where: Base-Base interactions energy: -1085.786 where: short stacking energy: -451.615 Base-Backbone interact. energy: -1.630 local terms energy: -478.974495 where: bonds (distance) C4'-P energy: -72.098 bonds (distance) P-C4' energy: -86.522 flat angles C4'-P-C4' energy: -105.851 flat angles P-C4'-P energy: -70.713 tors. eta vs tors. theta energy: -143.792 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1466.109659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.109659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.137327 (E_RNA) where: Base-Base interactions energy: -1006.978 where: short stacking energy: -430.119 Base-Backbone interact. energy: -0.978 local terms energy: -468.181109 where: bonds (distance) C4'-P energy: -82.707 bonds (distance) P-C4' energy: -85.364 flat angles C4'-P-C4' energy: -90.456 flat angles P-C4'-P energy: -66.496 tors. eta vs tors. theta energy: -143.157 Dist. restrs. and SS energy: 10.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1429.146392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.146392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.166652 (E_RNA) where: Base-Base interactions energy: -985.393 where: short stacking energy: -415.006 Base-Backbone interact. energy: -1.229 local terms energy: -445.545133 where: bonds (distance) C4'-P energy: -78.854 bonds (distance) P-C4' energy: -82.573 flat angles C4'-P-C4' energy: -92.783 flat angles P-C4'-P energy: -62.110 tors. eta vs tors. theta energy: -129.225 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1310.828863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.828863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.191249 (E_RNA) where: Base-Base interactions energy: -884.059 where: short stacking energy: -389.987 Base-Backbone interact. energy: 1.599 local terms energy: -431.730578 where: bonds (distance) C4'-P energy: -83.698 bonds (distance) P-C4' energy: -87.916 flat angles C4'-P-C4' energy: -93.048 flat angles P-C4'-P energy: -53.348 tors. eta vs tors. theta energy: -113.721 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1146.055339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.055339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.672396 (E_RNA) where: Base-Base interactions energy: -747.365 where: short stacking energy: -321.128 Base-Backbone interact. energy: -0.997 local terms energy: -400.309744 where: bonds (distance) C4'-P energy: -78.475 bonds (distance) P-C4' energy: -92.542 flat angles C4'-P-C4' energy: -86.657 flat angles P-C4'-P energy: -58.674 tors. eta vs tors. theta energy: -83.963 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. 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: -1057.593925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.593925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.731684 (E_RNA) where: Base-Base interactions energy: -706.801 where: short stacking energy: -290.647 Base-Backbone interact. energy: -2.717 local terms energy: -350.213226 where: bonds (distance) C4'-P energy: -64.595 bonds (distance) P-C4' energy: -62.972 flat angles C4'-P-C4' energy: -91.917 flat angles P-C4'-P energy: -46.689 tors. eta vs tors. theta energy: -84.041 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -992.984265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.984265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.622181 (E_RNA) where: Base-Base interactions energy: -629.446 where: short stacking energy: -265.376 Base-Backbone interact. energy: -2.466 local terms energy: -362.710536 where: bonds (distance) C4'-P energy: -76.819 bonds (distance) P-C4' energy: -87.232 flat angles C4'-P-C4' energy: -72.963 flat angles P-C4'-P energy: -61.294 tors. eta vs tors. theta energy: -64.403 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -956.712308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.712308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.704288 (E_RNA) where: Base-Base interactions energy: -622.515 where: short stacking energy: -250.855 Base-Backbone interact. energy: -1.949 local terms energy: -333.240032 where: bonds (distance) C4'-P energy: -67.741 bonds (distance) P-C4' energy: -71.577 flat angles C4'-P-C4' energy: -86.865 flat angles P-C4'-P energy: -55.538 tors. eta vs tors. theta energy: -51.518 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: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -943.366178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.366178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.861687 (E_RNA) where: Base-Base interactions energy: -614.042 where: short stacking energy: -255.216 Base-Backbone interact. energy: -1.005 local terms energy: -329.815113 where: bonds (distance) C4'-P energy: -66.354 bonds (distance) P-C4' energy: -64.694 flat angles C4'-P-C4' energy: -77.701 flat angles P-C4'-P energy: -59.437 tors. eta vs tors. theta energy: -61.629 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: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -879.081050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.081050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.313980 (E_RNA) where: Base-Base interactions energy: -578.712 where: short stacking energy: -250.714 Base-Backbone interact. energy: -1.259 local terms energy: -304.342001 where: bonds (distance) C4'-P energy: -73.425 bonds (distance) P-C4' energy: -64.547 flat angles C4'-P-C4' energy: -63.188 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -67.516 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1557.496453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.496453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.890543 (E_RNA) where: Base-Base interactions energy: -1078.556 where: short stacking energy: -454.467 Base-Backbone interact. energy: -0.386 local terms energy: -482.947959 where: bonds (distance) C4'-P energy: -88.906 bonds (distance) P-C4' energy: -92.344 flat angles C4'-P-C4' energy: -100.982 flat angles P-C4'-P energy: -60.045 tors. eta vs tors. theta energy: -140.671 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: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1460.383978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.383978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.000026 (E_RNA) where: Base-Base interactions energy: -1012.567 where: short stacking energy: -445.006 Base-Backbone interact. energy: -1.247 local terms energy: -456.186023 where: bonds (distance) C4'-P energy: -72.060 bonds (distance) P-C4' energy: -79.387 flat angles C4'-P-C4' energy: -102.091 flat angles P-C4'-P energy: -65.583 tors. eta vs tors. theta energy: -137.064 Dist. restrs. and SS energy: 9.616 (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: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1414.306344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.306344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.708944 (E_RNA) where: Base-Base interactions energy: -956.160 where: short stacking energy: -421.876 Base-Backbone interact. energy: -2.529 local terms energy: -463.020364 where: bonds (distance) C4'-P energy: -70.144 bonds (distance) P-C4' energy: -82.189 flat angles C4'-P-C4' energy: -95.638 flat angles P-C4'-P energy: -73.484 tors. eta vs tors. theta energy: -141.566 Dist. restrs. and SS energy: 7.403 (S_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: 314 Temperature: 1.050000 Total energy: -1268.473289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.473289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.506766 (E_RNA) where: Base-Base interactions energy: -830.969 where: short stacking energy: -379.531 Base-Backbone interact. energy: -1.744 local terms energy: -438.793783 where: bonds (distance) C4'-P energy: -82.859 bonds (distance) P-C4' energy: -88.899 flat angles C4'-P-C4' energy: -90.345 flat angles P-C4'-P energy: -60.460 tors. eta vs tors. theta energy: -116.231 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1150.281415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.281415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.478053 (E_RNA) where: Base-Base interactions energy: -753.330 where: short stacking energy: -317.875 Base-Backbone interact. energy: -1.165 local terms energy: -397.983850 where: bonds (distance) C4'-P energy: -84.973 bonds (distance) P-C4' energy: -74.800 flat angles C4'-P-C4' energy: -90.417 flat angles P-C4'-P energy: -58.335 tors. eta vs tors. theta energy: -89.460 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1067.479214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.479214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.719863 (E_RNA) where: Base-Base interactions energy: -692.683 where: short stacking energy: -283.825 Base-Backbone interact. energy: -0.392 local terms energy: -375.645249 where: bonds (distance) C4'-P energy: -84.669 bonds (distance) P-C4' energy: -74.746 flat angles C4'-P-C4' energy: -76.597 flat angles P-C4'-P energy: -64.833 tors. eta vs tors. theta energy: -74.800 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -983.122096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.122096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.099934 (E_RNA) where: Base-Base interactions energy: -640.954 where: short stacking energy: -288.949 Base-Backbone interact. energy: 0.073 local terms energy: -344.218288 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -76.549 flat angles C4'-P-C4' energy: -81.544 flat angles P-C4'-P energy: -57.039 tors. eta vs tors. theta energy: -68.139 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -984.719455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.719455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.643620 (E_RNA) where: Base-Base interactions energy: -651.582 where: short stacking energy: -288.058 Base-Backbone interact. energy: 0.537 local terms energy: -336.598699 where: bonds (distance) C4'-P energy: -55.704 bonds (distance) P-C4' energy: -75.275 flat angles C4'-P-C4' energy: -77.966 flat angles P-C4'-P energy: -45.625 tors. eta vs tors. theta energy: -82.028 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -939.460218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.460218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.058623 (E_RNA) where: Base-Base interactions energy: -596.679 where: short stacking energy: -256.280 Base-Backbone interact. energy: -1.369 local terms energy: -343.010458 where: bonds (distance) C4'-P energy: -80.315 bonds (distance) P-C4' energy: -76.842 flat angles C4'-P-C4' energy: -69.076 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -68.768 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: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -909.911143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.911143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.371370 (E_RNA) where: Base-Base interactions energy: -586.096 where: short stacking energy: -256.176 Base-Backbone interact. energy: -3.276 local terms energy: -321.999938 where: bonds (distance) C4'-P energy: -64.003 bonds (distance) P-C4' energy: -70.747 flat angles C4'-P-C4' energy: -75.830 flat angles P-C4'-P energy: -47.436 tors. eta vs tors. theta energy: -63.984 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1569.954236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.954236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.856328 (E_RNA) where: Base-Base interactions energy: -1088.240 where: short stacking energy: -471.822 Base-Backbone interact. energy: -0.507 local terms energy: -485.110029 where: bonds (distance) C4'-P energy: -89.988 bonds (distance) P-C4' energy: -86.864 flat angles C4'-P-C4' energy: -104.044 flat angles P-C4'-P energy: -62.107 tors. eta vs tors. theta energy: -142.107 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1453.568413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.568413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.319081 (E_RNA) where: Base-Base interactions energy: -1017.736 where: short stacking energy: -416.554 Base-Backbone interact. energy: 2.925 local terms energy: -445.507886 where: bonds (distance) C4'-P energy: -70.802 bonds (distance) P-C4' energy: -80.833 flat angles C4'-P-C4' energy: -95.739 flat angles P-C4'-P energy: -65.290 tors. eta vs tors. theta energy: -132.844 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1438.033507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.033507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.491048 (E_RNA) where: Base-Base interactions energy: -991.626 where: short stacking energy: -429.243 Base-Backbone interact. energy: -0.785 local terms energy: -453.080097 where: bonds (distance) C4'-P energy: -77.265 bonds (distance) P-C4' energy: -84.925 flat angles C4'-P-C4' energy: -101.877 flat angles P-C4'-P energy: -61.695 tors. eta vs tors. theta energy: -127.317 Dist. restrs. and SS energy: 7.458 (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: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1298.677272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.677272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.833672 (E_RNA) where: Base-Base interactions energy: -859.215 where: short stacking energy: -379.101 Base-Backbone interact. energy: -0.860 local terms energy: -441.759096 where: bonds (distance) C4'-P energy: -81.548 bonds (distance) P-C4' energy: -90.664 flat angles C4'-P-C4' energy: -99.440 flat angles P-C4'-P energy: -59.076 tors. eta vs tors. theta energy: -111.031 Dist. restrs. and SS energy: 3.156 (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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1185.040373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.040373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.428905 (E_RNA) where: Base-Base interactions energy: -777.165 where: short stacking energy: -327.974 Base-Backbone interact. energy: -0.563 local terms energy: -410.700167 where: bonds (distance) C4'-P energy: -81.885 bonds (distance) P-C4' energy: -94.314 flat angles C4'-P-C4' energy: -87.109 flat angles P-C4'-P energy: -59.484 tors. eta vs tors. theta energy: -87.909 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1061.995792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.995792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.409845 (E_RNA) where: Base-Base interactions energy: -673.660 where: short stacking energy: -291.658 Base-Backbone interact. energy: -1.066 local terms energy: -387.684604 where: bonds (distance) C4'-P energy: -70.702 bonds (distance) P-C4' energy: -85.261 flat angles C4'-P-C4' energy: -92.867 flat angles P-C4'-P energy: -57.539 tors. eta vs tors. theta energy: -81.316 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: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -977.841259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.841259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.178085 (E_RNA) where: Base-Base interactions energy: -635.226 where: short stacking energy: -264.683 Base-Backbone interact. energy: -2.061 local terms energy: -347.891082 where: bonds (distance) C4'-P energy: -77.767 bonds (distance) P-C4' energy: -69.273 flat angles C4'-P-C4' energy: -83.861 flat angles P-C4'-P energy: -45.147 tors. eta vs tors. theta energy: -71.843 Dist. restrs. and SS energy: 7.337 (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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -964.170817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.170817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.069928 (E_RNA) where: Base-Base interactions energy: -610.575 where: short stacking energy: -264.288 Base-Backbone interact. energy: -1.963 local terms energy: -354.532392 where: bonds (distance) C4'-P energy: -70.520 bonds (distance) P-C4' energy: -75.687 flat angles C4'-P-C4' energy: -76.580 flat angles P-C4'-P energy: -55.971 tors. eta vs tors. theta energy: -75.774 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -944.292541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.292541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.287068 (E_RNA) where: Base-Base interactions energy: -625.851 where: short stacking energy: -267.821 Base-Backbone interact. energy: 1.542 local terms energy: -321.977755 where: bonds (distance) C4'-P energy: -59.937 bonds (distance) P-C4' energy: -67.445 flat angles C4'-P-C4' energy: -73.558 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -78.634 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -895.437559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.437559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.618901 (E_RNA) where: Base-Base interactions energy: -586.457 where: short stacking energy: -257.452 Base-Backbone interact. energy: 0.420 local terms energy: -311.582012 where: bonds (distance) C4'-P energy: -57.188 bonds (distance) P-C4' energy: -73.777 flat angles C4'-P-C4' energy: -69.956 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -69.931 Dist. restrs. and SS energy: 2.181 (S_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: 316 Temperature: 0.900000 Total energy: -1555.593422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.593422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.173933 (E_RNA) where: Base-Base interactions energy: -1076.845 where: short stacking energy: -446.890 Base-Backbone interact. energy: -0.286 local terms energy: -481.042791 where: bonds (distance) C4'-P energy: -85.013 bonds (distance) P-C4' energy: -90.261 flat angles C4'-P-C4' energy: -96.476 flat angles P-C4'-P energy: -71.048 tors. eta vs tors. theta energy: -138.246 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1474.387325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.387325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.648879 (E_RNA) where: Base-Base interactions energy: -1007.610 where: short stacking energy: -423.718 Base-Backbone interact. energy: -0.705 local terms energy: -473.333693 where: bonds (distance) C4'-P energy: -88.577 bonds (distance) P-C4' energy: -83.675 flat angles C4'-P-C4' energy: -105.333 flat angles P-C4'-P energy: -59.127 tors. eta vs tors. theta energy: -136.622 Dist. restrs. and SS energy: 7.262 (S_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: 316 Temperature: 1.000000 Total energy: -1436.557056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.557056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.080429 (E_RNA) where: Base-Base interactions energy: -982.250 where: short stacking energy: -425.285 Base-Backbone interact. energy: 0.776 local terms energy: -460.607261 where: bonds (distance) C4'-P energy: -85.086 bonds (distance) P-C4' energy: -86.193 flat angles C4'-P-C4' energy: -91.055 flat angles P-C4'-P energy: -67.456 tors. eta vs tors. theta energy: -130.818 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1294.966842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.966842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.295278 (E_RNA) where: Base-Base interactions energy: -867.314 where: short stacking energy: -373.085 Base-Backbone interact. energy: -1.327 local terms energy: -427.654129 where: bonds (distance) C4'-P energy: -87.019 bonds (distance) P-C4' energy: -85.911 flat angles C4'-P-C4' energy: -81.348 flat angles P-C4'-P energy: -59.747 tors. eta vs tors. theta energy: -113.629 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: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1160.056074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.056074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.853333 (E_RNA) where: Base-Base interactions energy: -761.056 where: short stacking energy: -316.989 Base-Backbone interact. energy: -0.429 local terms energy: -399.368099 where: bonds (distance) C4'-P energy: -79.069 bonds (distance) P-C4' energy: -78.820 flat angles C4'-P-C4' energy: -96.957 flat angles P-C4'-P energy: -54.012 tors. eta vs tors. theta energy: -90.510 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: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1087.204362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.204362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.617566 (E_RNA) where: Base-Base interactions energy: -734.130 where: short stacking energy: -335.543 Base-Backbone interact. energy: -2.525 local terms energy: -353.963035 where: bonds (distance) C4'-P energy: -67.973 bonds (distance) P-C4' energy: -66.675 flat angles C4'-P-C4' energy: -88.450 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -91.007 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -983.047202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.047202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.083166 (E_RNA) where: Base-Base interactions energy: -647.287 where: short stacking energy: -282.886 Base-Backbone interact. energy: 0.666 local terms energy: -343.462710 where: bonds (distance) C4'-P energy: -71.146 bonds (distance) P-C4' energy: -72.864 flat angles C4'-P-C4' energy: -72.727 flat angles P-C4'-P energy: -52.662 tors. eta vs tors. theta energy: -74.064 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -935.871190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.871190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.520646 (E_RNA) where: Base-Base interactions energy: -609.831 where: short stacking energy: -256.407 Base-Backbone interact. energy: -2.429 local terms energy: -325.260581 where: bonds (distance) C4'-P energy: -72.244 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -70.059 flat angles P-C4'-P energy: -58.980 tors. eta vs tors. theta energy: -68.940 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -967.482989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.482989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.386174 (E_RNA) where: Base-Base interactions energy: -617.213 where: short stacking energy: -275.479 Base-Backbone interact. energy: -2.373 local terms energy: -348.800918 where: bonds (distance) C4'-P energy: -73.427 bonds (distance) P-C4' energy: -66.552 flat angles C4'-P-C4' energy: -77.531 flat angles P-C4'-P energy: -60.051 tors. eta vs tors. theta energy: -71.239 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: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -881.401640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.401640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.635758 (E_RNA) where: Base-Base interactions energy: -597.333 where: short stacking energy: -245.104 Base-Backbone interact. energy: -1.166 local terms energy: -284.137441 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -69.381 flat angles C4'-P-C4' energy: -67.975 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -61.350 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: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1565.902288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.902288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.182234 (E_RNA) where: Base-Base interactions energy: -1071.093 where: short stacking energy: -451.488 Base-Backbone interact. energy: -1.065 local terms energy: -497.024240 where: bonds (distance) C4'-P energy: -85.967 bonds (distance) P-C4' energy: -97.387 flat angles C4'-P-C4' energy: -100.246 flat angles P-C4'-P energy: -69.424 tors. eta vs tors. theta energy: -143.999 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: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1480.699983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.699983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.499284 (E_RNA) where: Base-Base interactions energy: -1037.357 where: short stacking energy: -441.341 Base-Backbone interact. energy: -1.626 local terms energy: -449.516236 where: bonds (distance) C4'-P energy: -86.893 bonds (distance) P-C4' energy: -69.231 flat angles C4'-P-C4' energy: -96.178 flat angles P-C4'-P energy: -54.978 tors. eta vs tors. theta energy: -142.236 Dist. restrs. and SS energy: 7.799 (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: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1431.942286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.942286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.273377 (E_RNA) where: Base-Base interactions energy: -975.723 where: short stacking energy: -431.766 Base-Backbone interact. energy: 0.038 local terms energy: -461.587852 where: bonds (distance) C4'-P energy: -77.765 bonds (distance) P-C4' energy: -88.597 flat angles C4'-P-C4' energy: -96.739 flat angles P-C4'-P energy: -68.699 tors. eta vs tors. theta energy: -129.788 Dist. restrs. and SS energy: 5.331 (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: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1290.890754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.890754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.577845 (E_RNA) where: Base-Base interactions energy: -872.579 where: short stacking energy: -376.358 Base-Backbone interact. energy: -1.566 local terms energy: -417.433321 where: bonds (distance) C4'-P energy: -84.338 bonds (distance) P-C4' energy: -69.456 flat angles C4'-P-C4' energy: -84.318 flat angles P-C4'-P energy: -61.114 tors. eta vs tors. theta energy: -118.209 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: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1153.785232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.785232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.733932 (E_RNA) where: Base-Base interactions energy: -777.614 where: short stacking energy: -329.494 Base-Backbone interact. energy: -1.519 local terms energy: -377.600651 where: bonds (distance) C4'-P energy: -82.739 bonds (distance) P-C4' energy: -70.068 flat angles C4'-P-C4' energy: -81.373 flat angles P-C4'-P energy: -49.862 tors. eta vs tors. theta energy: -93.559 Dist. restrs. and SS energy: 2.949 (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: 317 Temperature: 1.150000 Total energy: -1111.368753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.368753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.647160 (E_RNA) where: Base-Base interactions energy: -730.914 where: short stacking energy: -324.420 Base-Backbone interact. energy: -2.884 local terms energy: -388.849460 where: bonds (distance) C4'-P energy: -74.935 bonds (distance) P-C4' energy: -64.775 flat angles C4'-P-C4' energy: -76.717 flat angles P-C4'-P energy: -71.258 tors. eta vs tors. theta energy: -101.165 Dist. restrs. and SS energy: 11.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -989.508989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.508989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.084715 (E_RNA) where: Base-Base interactions energy: -639.496 where: short stacking energy: -290.236 Base-Backbone interact. energy: -0.040 local terms energy: -351.548867 where: bonds (distance) C4'-P energy: -74.800 bonds (distance) P-C4' energy: -77.313 flat angles C4'-P-C4' energy: -73.829 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -77.135 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -961.039938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.039938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.032766 (E_RNA) where: Base-Base interactions energy: -631.765 where: short stacking energy: -292.190 Base-Backbone interact. energy: -2.098 local terms energy: -331.169499 where: bonds (distance) C4'-P energy: -80.973 bonds (distance) P-C4' energy: -69.856 flat angles C4'-P-C4' energy: -69.195 flat angles P-C4'-P energy: -47.008 tors. eta vs tors. theta energy: -64.137 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: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -911.915678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.915678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.953287 (E_RNA) where: Base-Base interactions energy: -579.250 where: short stacking energy: -255.984 Base-Backbone interact. energy: -0.948 local terms energy: -336.755440 where: bonds (distance) C4'-P energy: -75.921 bonds (distance) P-C4' energy: -65.489 flat angles C4'-P-C4' energy: -73.280 flat angles P-C4'-P energy: -57.463 tors. eta vs tors. theta energy: -64.602 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -890.817280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.817280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.880223 (E_RNA) where: Base-Base interactions energy: -569.430 where: short stacking energy: -233.773 Base-Backbone interact. energy: 0.241 local terms energy: -322.691349 where: bonds (distance) C4'-P energy: -67.868 bonds (distance) P-C4' energy: -78.718 flat angles C4'-P-C4' energy: -72.734 flat angles P-C4'-P energy: -45.438 tors. eta vs tors. theta energy: -57.933 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: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1552.302817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.302817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.995872 (E_RNA) where: Base-Base interactions energy: -1061.747 where: short stacking energy: -445.196 Base-Backbone interact. energy: -1.655 local terms energy: -493.594454 where: bonds (distance) C4'-P energy: -81.269 bonds (distance) P-C4' energy: -93.412 flat angles C4'-P-C4' energy: -107.445 flat angles P-C4'-P energy: -76.271 tors. eta vs tors. theta energy: -135.197 Dist. restrs. and SS energy: 4.693 (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: 318 Temperature: 0.950000 Total energy: -1476.623771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.623771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.579023 (E_RNA) where: Base-Base interactions energy: -1015.195 where: short stacking energy: -432.350 Base-Backbone interact. energy: -0.350 local terms energy: -467.033603 where: bonds (distance) C4'-P energy: -81.245 bonds (distance) P-C4' energy: -86.827 flat angles C4'-P-C4' energy: -97.186 flat angles P-C4'-P energy: -66.092 tors. eta vs tors. theta energy: -135.684 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1412.434104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.434104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.564049 (E_RNA) where: Base-Base interactions energy: -960.515 where: short stacking energy: -422.517 Base-Backbone interact. energy: -1.862 local terms energy: -452.187129 where: bonds (distance) C4'-P energy: -75.857 bonds (distance) P-C4' energy: -72.865 flat angles C4'-P-C4' energy: -103.576 flat angles P-C4'-P energy: -70.890 tors. eta vs tors. theta energy: -128.999 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: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1285.781824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.781824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.310557 (E_RNA) where: Base-Base interactions energy: -869.142 where: short stacking energy: -368.043 Base-Backbone interact. energy: -1.606 local terms energy: -415.562747 where: bonds (distance) C4'-P energy: -85.782 bonds (distance) P-C4' energy: -84.298 flat angles C4'-P-C4' energy: -95.846 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -108.479 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: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1165.858245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.858245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.867756 (E_RNA) where: Base-Base interactions energy: -779.938 where: short stacking energy: -339.190 Base-Backbone interact. energy: -0.898 local terms energy: -388.032116 where: bonds (distance) C4'-P energy: -76.542 bonds (distance) P-C4' energy: -72.670 flat angles C4'-P-C4' energy: -95.373 flat angles P-C4'-P energy: -50.423 tors. eta vs tors. theta energy: -93.025 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: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1126.176664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.176664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.989289 (E_RNA) where: Base-Base interactions energy: -741.728 where: short stacking energy: -332.720 Base-Backbone interact. energy: -1.892 local terms energy: -383.370203 where: bonds (distance) C4'-P energy: -68.648 bonds (distance) P-C4' energy: -79.943 flat angles C4'-P-C4' energy: -94.278 flat angles P-C4'-P energy: -50.323 tors. eta vs tors. theta energy: -90.178 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: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -998.765974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.765974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.413730 (E_RNA) where: Base-Base interactions energy: -657.339 where: short stacking energy: -280.279 Base-Backbone interact. energy: -0.670 local terms energy: -343.404795 where: bonds (distance) C4'-P energy: -70.985 bonds (distance) P-C4' energy: -75.260 flat angles C4'-P-C4' energy: -77.825 flat angles P-C4'-P energy: -51.496 tors. eta vs tors. theta energy: -67.839 Dist. restrs. and SS energy: 2.648 (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: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -951.418324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.418324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.975918 (E_RNA) where: Base-Base interactions energy: -616.923 where: short stacking energy: -270.334 Base-Backbone interact. energy: -2.527 local terms energy: -332.526255 where: bonds (distance) C4'-P energy: -70.060 bonds (distance) P-C4' energy: -84.833 flat angles C4'-P-C4' energy: -67.814 flat angles P-C4'-P energy: -55.996 tors. eta vs tors. theta energy: -53.824 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: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -941.874762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.874762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.172048 (E_RNA) where: Base-Base interactions energy: -601.100 where: short stacking energy: -260.549 Base-Backbone interact. energy: 1.420 local terms energy: -345.492061 where: bonds (distance) C4'-P energy: -75.458 bonds (distance) P-C4' energy: -77.765 flat angles C4'-P-C4' energy: -71.344 flat angles P-C4'-P energy: -48.640 tors. eta vs tors. theta energy: -72.286 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -881.036826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.036826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.191777 (E_RNA) where: Base-Base interactions energy: -562.786 where: short stacking energy: -238.696 Base-Backbone interact. energy: -1.749 local terms energy: -318.657239 where: bonds (distance) C4'-P energy: -74.474 bonds (distance) P-C4' energy: -67.681 flat angles C4'-P-C4' energy: -79.290 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -56.866 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1553.706028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.706028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.614293 (E_RNA) where: Base-Base interactions energy: -1056.837 where: short stacking energy: -459.390 Base-Backbone interact. energy: 0.294 local terms energy: -500.070678 where: bonds (distance) C4'-P energy: -90.740 bonds (distance) P-C4' energy: -86.429 flat angles C4'-P-C4' energy: -104.475 flat angles P-C4'-P energy: -73.192 tors. eta vs tors. theta energy: -145.234 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1460.263563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.263563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.212793 (E_RNA) where: Base-Base interactions energy: -989.989 where: short stacking energy: -432.120 Base-Backbone interact. energy: -1.623 local terms energy: -471.600831 where: bonds (distance) C4'-P energy: -93.660 bonds (distance) P-C4' energy: -79.299 flat angles C4'-P-C4' energy: -93.648 flat angles P-C4'-P energy: -69.226 tors. eta vs tors. theta energy: -135.767 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1443.747858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.747858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.316685 (E_RNA) where: Base-Base interactions energy: -1005.932 where: short stacking energy: -433.244 Base-Backbone interact. energy: 0.262 local terms energy: -442.646718 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -82.386 flat angles C4'-P-C4' energy: -96.195 flat angles P-C4'-P energy: -59.763 tors. eta vs tors. theta energy: -143.265 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: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1284.643096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.643096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.277072 (E_RNA) where: Base-Base interactions energy: -857.329 where: short stacking energy: -381.645 Base-Backbone interact. energy: 1.950 local terms energy: -429.897622 where: bonds (distance) C4'-P energy: -73.541 bonds (distance) P-C4' energy: -90.966 flat angles C4'-P-C4' energy: -92.843 flat angles P-C4'-P energy: -53.399 tors. eta vs tors. theta energy: -119.149 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: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1141.015680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.015680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.487557 (E_RNA) where: Base-Base interactions energy: -783.236 where: short stacking energy: -331.269 Base-Backbone interact. energy: -0.603 local terms energy: -358.648797 where: bonds (distance) C4'-P energy: -58.668 bonds (distance) P-C4' energy: -73.473 flat angles C4'-P-C4' energy: -81.853 flat angles P-C4'-P energy: -47.337 tors. eta vs tors. theta energy: -97.318 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1126.603021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.603021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.389879 (E_RNA) where: Base-Base interactions energy: -747.648 where: short stacking energy: -334.769 Base-Backbone interact. energy: 4.943 local terms energy: -384.685107 where: bonds (distance) C4'-P energy: -69.180 bonds (distance) P-C4' energy: -83.793 flat angles C4'-P-C4' energy: -82.532 flat angles P-C4'-P energy: -47.710 tors. eta vs tors. theta energy: -101.471 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1004.358499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.358499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.539951 (E_RNA) where: Base-Base interactions energy: -643.270 where: short stacking energy: -282.637 Base-Backbone interact. energy: -1.911 local terms energy: -362.359319 where: bonds (distance) C4'-P energy: -76.119 bonds (distance) P-C4' energy: -70.636 flat angles C4'-P-C4' energy: -83.023 flat angles P-C4'-P energy: -58.537 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: 3.181 (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: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -962.270461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.270461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.275042 (E_RNA) where: Base-Base interactions energy: -657.279 where: short stacking energy: -284.774 Base-Backbone interact. energy: -4.759 local terms energy: -302.236999 where: bonds (distance) C4'-P energy: -65.804 bonds (distance) P-C4' energy: -57.278 flat angles C4'-P-C4' energy: -77.670 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -64.631 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: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -923.320785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.320785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.681686 (E_RNA) where: Base-Base interactions energy: -589.710 where: short stacking energy: -249.082 Base-Backbone interact. energy: -2.938 local terms energy: -332.033477 where: bonds (distance) C4'-P energy: -69.523 bonds (distance) P-C4' energy: -75.238 flat angles C4'-P-C4' energy: -85.869 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -65.332 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -926.226440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.226440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.256252 (E_RNA) where: Base-Base interactions energy: -608.727 where: short stacking energy: -278.913 Base-Backbone interact. energy: 4.046 local terms energy: -323.574786 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -77.016 flat angles C4'-P-C4' energy: -79.495 flat angles P-C4'-P energy: -45.156 tors. eta vs tors. theta energy: -66.457 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: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1551.682967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.682967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.708437 (E_RNA) where: Base-Base interactions energy: -1071.794 where: short stacking energy: -446.238 Base-Backbone interact. energy: 0.555 local terms energy: -483.469868 where: bonds (distance) C4'-P energy: -83.495 bonds (distance) P-C4' energy: -88.839 flat angles C4'-P-C4' energy: -103.739 flat angles P-C4'-P energy: -67.200 tors. eta vs tors. theta energy: -140.196 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1436.218533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.218533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.231183 (E_RNA) where: Base-Base interactions energy: -984.151 where: short stacking energy: -422.080 Base-Backbone interact. energy: -0.841 local terms energy: -454.238522 where: bonds (distance) C4'-P energy: -83.756 bonds (distance) P-C4' energy: -81.655 flat angles C4'-P-C4' energy: -96.789 flat angles P-C4'-P energy: -61.803 tors. eta vs tors. theta energy: -130.236 Dist. restrs. and SS energy: 3.013 (S_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: -1432.864702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.864702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.157235 (E_RNA) where: Base-Base interactions energy: -986.267 where: short stacking energy: -407.645 Base-Backbone interact. energy: -0.143 local terms energy: -450.746936 where: bonds (distance) C4'-P energy: -76.680 bonds (distance) P-C4' energy: -90.183 flat angles C4'-P-C4' energy: -94.091 flat angles P-C4'-P energy: -50.488 tors. eta vs tors. theta energy: -139.305 Dist. restrs. and SS energy: 4.293 (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: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1258.908658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.908658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.994101 (E_RNA) where: Base-Base interactions energy: -834.673 where: short stacking energy: -385.058 Base-Backbone interact. energy: 0.591 local terms energy: -425.912204 where: bonds (distance) C4'-P energy: -75.288 bonds (distance) P-C4' energy: -81.107 flat angles C4'-P-C4' energy: -93.269 flat angles P-C4'-P energy: -58.138 tors. eta vs tors. theta energy: -118.110 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: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1180.114836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.114836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.836887 (E_RNA) where: Base-Base interactions energy: -783.760 where: short stacking energy: -346.764 Base-Backbone interact. energy: 2.943 local terms energy: -400.019824 where: bonds (distance) C4'-P energy: -78.683 bonds (distance) P-C4' energy: -84.825 flat angles C4'-P-C4' energy: -84.191 flat angles P-C4'-P energy: -55.765 tors. eta vs tors. theta energy: -96.555 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: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1078.825384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.825384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.610728 (E_RNA) where: Base-Base interactions energy: -708.176 where: short stacking energy: -314.529 Base-Backbone interact. energy: 1.653 local terms energy: -376.087669 where: bonds (distance) C4'-P energy: -71.000 bonds (distance) P-C4' energy: -87.973 flat angles C4'-P-C4' energy: -80.538 flat angles P-C4'-P energy: -51.027 tors. eta vs tors. theta energy: -85.549 Dist. restrs. and SS energy: 3.785 (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: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -984.943077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.943077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.195761 (E_RNA) where: Base-Base interactions energy: -644.514 where: short stacking energy: -282.634 Base-Backbone interact. energy: 0.129 local terms energy: -342.810346 where: bonds (distance) C4'-P energy: -59.142 bonds (distance) P-C4' energy: -85.676 flat angles C4'-P-C4' energy: -78.394 flat angles P-C4'-P energy: -55.417 tors. eta vs tors. theta energy: -64.181 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -968.312813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.312813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.959500 (E_RNA) where: Base-Base interactions energy: -635.729 where: short stacking energy: -280.829 Base-Backbone interact. energy: 2.901 local terms energy: -338.132341 where: bonds (distance) C4'-P energy: -69.920 bonds (distance) P-C4' energy: -70.991 flat angles C4'-P-C4' energy: -71.606 flat angles P-C4'-P energy: -50.088 tors. eta vs tors. theta energy: -75.527 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: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -992.990679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.990679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.960058 (E_RNA) where: Base-Base interactions energy: -640.009 where: short stacking energy: -274.137 Base-Backbone interact. energy: -1.278 local terms energy: -354.672234 where: bonds (distance) C4'-P energy: -59.610 bonds (distance) P-C4' energy: -75.777 flat angles C4'-P-C4' energy: -82.992 flat angles P-C4'-P energy: -62.800 tors. eta vs tors. theta energy: -73.494 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -909.751643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.751643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.816320 (E_RNA) where: Base-Base interactions energy: -583.133 where: short stacking energy: -247.339 Base-Backbone interact. energy: 0.442 local terms energy: -330.125183 where: bonds (distance) C4'-P energy: -73.641 bonds (distance) P-C4' energy: -76.449 flat angles C4'-P-C4' energy: -70.121 flat angles P-C4'-P energy: -45.474 tors. eta vs tors. theta energy: -64.440 Dist. restrs. and SS energy: 3.065 (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: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1539.045058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.045058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.582575 (E_RNA) where: Base-Base interactions energy: -1068.624 where: short stacking energy: -458.738 Base-Backbone interact. energy: -2.877 local terms energy: -471.081754 where: bonds (distance) C4'-P energy: -80.079 bonds (distance) P-C4' energy: -81.686 flat angles C4'-P-C4' energy: -101.408 flat angles P-C4'-P energy: -66.320 tors. eta vs tors. theta energy: -141.589 Dist. restrs. and SS energy: 3.538 (S_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: 321 Temperature: 0.950000 Total energy: -1523.247781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.247781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.320373 (E_RNA) where: Base-Base interactions energy: -1070.031 where: short stacking energy: -435.735 Base-Backbone interact. energy: -1.005 local terms energy: -457.284443 where: bonds (distance) C4'-P energy: -81.973 bonds (distance) P-C4' energy: -78.535 flat angles C4'-P-C4' energy: -96.212 flat angles P-C4'-P energy: -64.126 tors. eta vs tors. theta energy: -136.438 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: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1404.594714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.594714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.161827 (E_RNA) where: Base-Base interactions energy: -962.744 where: short stacking energy: -408.331 Base-Backbone interact. energy: -0.305 local terms energy: -444.112946 where: bonds (distance) C4'-P energy: -71.659 bonds (distance) P-C4' energy: -86.591 flat angles C4'-P-C4' energy: -96.850 flat angles P-C4'-P energy: -64.379 tors. eta vs tors. theta energy: -124.633 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1266.217503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.217503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.632845 (E_RNA) where: Base-Base interactions energy: -849.726 where: short stacking energy: -385.794 Base-Backbone interact. energy: -0.971 local terms energy: -415.935818 where: bonds (distance) C4'-P energy: -86.381 bonds (distance) P-C4' energy: -62.471 flat angles C4'-P-C4' energy: -92.469 flat angles P-C4'-P energy: -59.914 tors. eta vs tors. theta energy: -114.702 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: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1165.723999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.723999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.742591 (E_RNA) where: Base-Base interactions energy: -788.909 where: short stacking energy: -343.919 Base-Backbone interact. energy: -1.956 local terms energy: -375.877787 where: bonds (distance) C4'-P energy: -79.959 bonds (distance) P-C4' energy: -67.491 flat angles C4'-P-C4' energy: -83.925 flat angles P-C4'-P energy: -46.061 tors. eta vs tors. theta energy: -98.442 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: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1062.619567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.619567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.897590 (E_RNA) where: Base-Base interactions energy: -697.144 where: short stacking energy: -313.143 Base-Backbone interact. energy: -0.250 local terms energy: -367.503665 where: bonds (distance) C4'-P energy: -68.402 bonds (distance) P-C4' energy: -67.081 flat angles C4'-P-C4' energy: -86.679 flat angles P-C4'-P energy: -57.633 tors. eta vs tors. theta energy: -87.708 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1001.312749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.312749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.351788 (E_RNA) where: Base-Base interactions energy: -660.907 where: short stacking energy: -282.072 Base-Backbone interact. energy: -1.826 local terms energy: -341.618769 where: bonds (distance) C4'-P energy: -74.065 bonds (distance) P-C4' energy: -76.827 flat angles C4'-P-C4' energy: -68.751 flat angles P-C4'-P energy: -44.262 tors. eta vs tors. theta energy: -77.714 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -979.362533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.362533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.209137 (E_RNA) where: Base-Base interactions energy: -637.758 where: short stacking energy: -292.922 Base-Backbone interact. energy: -1.834 local terms energy: -341.616685 where: bonds (distance) C4'-P energy: -68.587 bonds (distance) P-C4' energy: -71.747 flat angles C4'-P-C4' energy: -74.540 flat angles P-C4'-P energy: -50.900 tors. eta vs tors. theta energy: -75.842 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: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -937.932269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.932269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.581378 (E_RNA) where: Base-Base interactions energy: -591.991 where: short stacking energy: -266.494 Base-Backbone interact. energy: 0.196 local terms energy: -348.785966 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -76.566 flat angles C4'-P-C4' energy: -77.763 flat angles P-C4'-P energy: -63.825 tors. eta vs tors. theta energy: -74.397 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: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -855.860150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.860150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.520642 (E_RNA) where: Base-Base interactions energy: -552.935 where: short stacking energy: -251.595 Base-Backbone interact. energy: 1.988 local terms energy: -312.573725 where: bonds (distance) C4'-P energy: -63.434 bonds (distance) P-C4' energy: -83.198 flat angles C4'-P-C4' energy: -71.024 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -59.602 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1527.019230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.019230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.306761 (E_RNA) where: Base-Base interactions energy: -1029.456 where: short stacking energy: -444.246 Base-Backbone interact. energy: -1.612 local terms energy: -500.239098 where: bonds (distance) C4'-P energy: -90.667 bonds (distance) P-C4' energy: -90.950 flat angles C4'-P-C4' energy: -107.057 flat angles P-C4'-P energy: -69.283 tors. eta vs tors. theta energy: -142.282 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1489.585558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.585558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.541510 (E_RNA) where: Base-Base interactions energy: -1011.770 where: short stacking energy: -426.705 Base-Backbone interact. energy: -1.181 local terms energy: -482.590467 where: bonds (distance) C4'-P energy: -91.535 bonds (distance) P-C4' energy: -82.711 flat angles C4'-P-C4' energy: -101.176 flat angles P-C4'-P energy: -71.398 tors. eta vs tors. theta energy: -135.770 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1403.932866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.932866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.500325 (E_RNA) where: Base-Base interactions energy: -942.508 where: short stacking energy: -407.635 Base-Backbone interact. energy: -1.519 local terms energy: -463.472802 where: bonds (distance) C4'-P energy: -86.396 bonds (distance) P-C4' energy: -74.106 flat angles C4'-P-C4' energy: -96.136 flat angles P-C4'-P energy: -68.617 tors. eta vs tors. theta energy: -138.217 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1265.114909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.114909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.550551 (E_RNA) where: Base-Base interactions energy: -845.706 where: short stacking energy: -388.037 Base-Backbone interact. energy: -0.123 local terms energy: -419.721843 where: bonds (distance) C4'-P energy: -83.167 bonds (distance) P-C4' energy: -68.941 flat angles C4'-P-C4' energy: -91.618 flat angles P-C4'-P energy: -61.678 tors. eta vs tors. theta energy: -114.319 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: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1135.881848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.881848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.989879 (E_RNA) where: Base-Base interactions energy: -754.785 where: short stacking energy: -332.833 Base-Backbone interact. energy: -0.771 local terms energy: -381.433469 where: bonds (distance) C4'-P energy: -76.834 bonds (distance) P-C4' energy: -85.071 flat angles C4'-P-C4' energy: -81.612 flat angles P-C4'-P energy: -45.313 tors. eta vs tors. theta energy: -92.604 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: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1095.099626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.099626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.854989 (E_RNA) where: Base-Base interactions energy: -724.753 where: short stacking energy: -300.951 Base-Backbone interact. energy: -2.742 local terms energy: -370.359483 where: bonds (distance) C4'-P energy: -73.210 bonds (distance) P-C4' energy: -79.456 flat angles C4'-P-C4' energy: -82.833 flat angles P-C4'-P energy: -53.595 tors. eta vs tors. theta energy: -81.265 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1019.201869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.201869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.659898 (E_RNA) where: Base-Base interactions energy: -659.801 where: short stacking energy: -309.992 Base-Backbone interact. energy: 1.619 local terms energy: -361.478186 where: bonds (distance) C4'-P energy: -66.446 bonds (distance) P-C4' energy: -63.236 flat angles C4'-P-C4' energy: -83.201 flat angles P-C4'-P energy: -64.284 tors. eta vs tors. theta energy: -84.311 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -939.711803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.711803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.540396 (E_RNA) where: Base-Base interactions energy: -604.388 where: short stacking energy: -277.620 Base-Backbone interact. energy: -1.719 local terms energy: -340.434039 where: bonds (distance) C4'-P energy: -65.092 bonds (distance) P-C4' energy: -72.959 flat angles C4'-P-C4' energy: -79.411 flat angles P-C4'-P energy: -50.148 tors. eta vs tors. theta energy: -72.824 Dist. restrs. and SS energy: 6.829 (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: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -930.999984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.999984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.755690 (E_RNA) where: Base-Base interactions energy: -603.254 where: short stacking energy: -242.670 Base-Backbone interact. energy: 1.563 local terms energy: -330.065016 where: bonds (distance) C4'-P energy: -82.315 bonds (distance) P-C4' energy: -65.525 flat angles C4'-P-C4' energy: -80.605 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -64.161 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: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -852.891591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.891591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.513916 (E_RNA) where: Base-Base interactions energy: -552.230 where: short stacking energy: -235.950 Base-Backbone interact. energy: 0.766 local terms energy: -305.049625 where: bonds (distance) C4'-P energy: -73.678 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -73.723 flat angles P-C4'-P energy: -43.711 tors. eta vs tors. theta energy: -59.520 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1576.326894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.326894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.322981 (E_RNA) where: Base-Base interactions energy: -1083.828 where: short stacking energy: -459.891 Base-Backbone interact. energy: -3.778 local terms energy: -491.716743 where: bonds (distance) C4'-P energy: -93.487 bonds (distance) P-C4' energy: -89.017 flat angles C4'-P-C4' energy: -96.406 flat angles P-C4'-P energy: -65.687 tors. eta vs tors. theta energy: -147.121 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1470.587073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.587073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.668974 (E_RNA) where: Base-Base interactions energy: -998.295 where: short stacking energy: -439.290 Base-Backbone interact. energy: -1.395 local terms energy: -473.978795 where: bonds (distance) C4'-P energy: -88.988 bonds (distance) P-C4' energy: -92.517 flat angles C4'-P-C4' energy: -98.907 flat angles P-C4'-P energy: -67.705 tors. eta vs tors. theta energy: -125.862 Dist. restrs. and SS energy: 3.082 (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: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1464.570572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.570572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.803788 (E_RNA) where: Base-Base interactions energy: -1025.445 where: short stacking energy: -405.205 Base-Backbone interact. energy: 1.291 local terms energy: -447.649639 where: bonds (distance) C4'-P energy: -82.778 bonds (distance) P-C4' energy: -89.461 flat angles C4'-P-C4' energy: -85.592 flat angles P-C4'-P energy: -60.329 tors. eta vs tors. theta energy: -129.489 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1238.019685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.019685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.510541 (E_RNA) where: Base-Base interactions energy: -810.730 where: short stacking energy: -362.005 Base-Backbone interact. energy: -0.087 local terms energy: -427.694211 where: bonds (distance) C4'-P energy: -79.244 bonds (distance) P-C4' energy: -87.871 flat angles C4'-P-C4' energy: -85.184 flat angles P-C4'-P energy: -64.671 tors. eta vs tors. theta energy: -110.723 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: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1121.073177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.073177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.613515 (E_RNA) where: Base-Base interactions energy: -721.514 where: short stacking energy: -327.318 Base-Backbone interact. energy: -2.830 local terms energy: -398.270009 where: bonds (distance) C4'-P energy: -80.076 bonds (distance) P-C4' energy: -75.387 flat angles C4'-P-C4' energy: -91.616 flat angles P-C4'-P energy: -56.091 tors. eta vs tors. theta energy: -95.101 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1089.840814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.840814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.681258 (E_RNA) where: Base-Base interactions energy: -712.340 where: short stacking energy: -316.675 Base-Backbone interact. energy: -1.298 local terms energy: -377.043281 where: bonds (distance) C4'-P energy: -65.295 bonds (distance) P-C4' energy: -76.347 flat angles C4'-P-C4' energy: -85.104 flat angles P-C4'-P energy: -61.261 tors. eta vs tors. theta energy: -89.035 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: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1038.623302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.623302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.015711 (E_RNA) where: Base-Base interactions energy: -684.808 where: short stacking energy: -307.780 Base-Backbone interact. energy: -3.481 local terms energy: -353.726515 where: bonds (distance) C4'-P energy: -60.956 bonds (distance) P-C4' energy: -85.535 flat angles C4'-P-C4' energy: -81.106 flat angles P-C4'-P energy: -45.501 tors. eta vs tors. theta energy: -80.629 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1036.540337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.540337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.490864 (E_RNA) where: Base-Base interactions energy: -688.496 where: short stacking energy: -298.123 Base-Backbone interact. energy: -0.633 local terms energy: -348.361520 where: bonds (distance) C4'-P energy: -68.979 bonds (distance) P-C4' energy: -70.559 flat angles C4'-P-C4' energy: -80.815 flat angles P-C4'-P energy: -51.614 tors. eta vs tors. theta energy: -76.395 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -885.780668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.780668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.631458 (E_RNA) where: Base-Base interactions energy: -591.150 where: short stacking energy: -238.217 Base-Backbone interact. energy: 4.500 local terms energy: -300.982061 where: bonds (distance) C4'-P energy: -61.528 bonds (distance) P-C4' energy: -71.637 flat angles C4'-P-C4' energy: -69.662 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -53.048 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: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -879.754530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.754530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.530476 (E_RNA) where: Base-Base interactions energy: -561.105 where: short stacking energy: -247.922 Base-Backbone interact. energy: -1.573 local terms energy: -320.852944 where: bonds (distance) C4'-P energy: -69.190 bonds (distance) P-C4' energy: -67.590 flat angles C4'-P-C4' energy: -89.636 flat angles P-C4'-P energy: -41.938 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1565.108854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.108854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.766271 (E_RNA) where: Base-Base interactions energy: -1086.770 where: short stacking energy: -460.556 Base-Backbone interact. energy: -0.959 local terms energy: -480.037250 where: bonds (distance) C4'-P energy: -84.953 bonds (distance) P-C4' energy: -70.686 flat angles C4'-P-C4' energy: -103.012 flat angles P-C4'-P energy: -68.251 tors. eta vs tors. theta energy: -153.135 Dist. restrs. and SS energy: 2.657 (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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1453.412979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.412979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.748528 (E_RNA) where: Base-Base interactions energy: -986.765 where: short stacking energy: -438.364 Base-Backbone interact. energy: 1.924 local terms energy: -471.906881 where: bonds (distance) C4'-P energy: -80.560 bonds (distance) P-C4' energy: -86.375 flat angles C4'-P-C4' energy: -106.805 flat angles P-C4'-P energy: -65.842 tors. eta vs tors. theta energy: -132.325 Dist. restrs. and SS energy: 3.336 (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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1438.013993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.013993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.652867 (E_RNA) where: Base-Base interactions energy: -984.966 where: short stacking energy: -418.296 Base-Backbone interact. energy: -1.547 local terms energy: -458.140102 where: bonds (distance) C4'-P energy: -83.123 bonds (distance) P-C4' energy: -86.701 flat angles C4'-P-C4' energy: -89.816 flat angles P-C4'-P energy: -66.224 tors. eta vs tors. theta energy: -132.276 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1265.689038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.689038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.689590 (E_RNA) where: Base-Base interactions energy: -832.924 where: short stacking energy: -378.629 Base-Backbone interact. energy: -1.793 local terms energy: -431.972584 where: bonds (distance) C4'-P energy: -87.861 bonds (distance) P-C4' energy: -78.171 flat angles C4'-P-C4' energy: -97.959 flat angles P-C4'-P energy: -56.023 tors. eta vs tors. theta energy: -111.959 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: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1126.424972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.424972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.635689 (E_RNA) where: Base-Base interactions energy: -714.020 where: short stacking energy: -313.429 Base-Backbone interact. energy: -1.512 local terms energy: -412.103458 where: bonds (distance) C4'-P energy: -89.686 bonds (distance) P-C4' energy: -88.660 flat angles C4'-P-C4' energy: -85.111 flat angles P-C4'-P energy: -52.111 tors. eta vs tors. theta energy: -96.536 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: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1110.846222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.846222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.010290 (E_RNA) where: Base-Base interactions energy: -736.631 where: short stacking energy: -328.952 Base-Backbone interact. energy: -2.866 local terms energy: -372.513921 where: bonds (distance) C4'-P energy: -70.667 bonds (distance) P-C4' energy: -64.266 flat angles C4'-P-C4' energy: -87.818 flat angles P-C4'-P energy: -52.632 tors. eta vs tors. theta energy: -97.130 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: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1025.492369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.492369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.342307 (E_RNA) where: Base-Base interactions energy: -664.206 where: short stacking energy: -305.996 Base-Backbone interact. energy: -4.666 local terms energy: -359.470292 where: bonds (distance) C4'-P energy: -76.609 bonds (distance) P-C4' energy: -80.246 flat angles C4'-P-C4' energy: -74.517 flat angles P-C4'-P energy: -50.858 tors. eta vs tors. theta energy: -77.241 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1010.341867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.341867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.893822 (E_RNA) where: Base-Base interactions energy: -658.375 where: short stacking energy: -271.389 Base-Backbone interact. energy: 3.933 local terms energy: -356.451768 where: bonds (distance) C4'-P energy: -79.403 bonds (distance) P-C4' energy: -73.183 flat angles C4'-P-C4' energy: -81.282 flat angles P-C4'-P energy: -49.240 tors. eta vs tors. theta energy: -73.345 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: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -894.151806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.151806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.488439 (E_RNA) where: Base-Base interactions energy: -568.504 where: short stacking energy: -250.145 Base-Backbone interact. energy: 0.725 local terms energy: -332.709593 where: bonds (distance) C4'-P energy: -73.737 bonds (distance) P-C4' energy: -70.941 flat angles C4'-P-C4' energy: -78.610 flat angles P-C4'-P energy: -48.088 tors. eta vs tors. theta energy: -61.333 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -865.885386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.885386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.063267 (E_RNA) where: Base-Base interactions energy: -579.023 where: short stacking energy: -251.632 Base-Backbone interact. energy: 0.415 local terms energy: -290.455417 where: bonds (distance) C4'-P energy: -59.942 bonds (distance) P-C4' energy: -75.022 flat angles C4'-P-C4' energy: -63.085 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -55.157 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1573.346620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.346620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.848453 (E_RNA) where: Base-Base interactions energy: -1073.812 where: short stacking energy: -465.127 Base-Backbone interact. energy: -1.491 local terms energy: -501.545679 where: bonds (distance) C4'-P energy: -85.370 bonds (distance) P-C4' energy: -89.089 flat angles C4'-P-C4' energy: -106.626 flat angles P-C4'-P energy: -73.235 tors. eta vs tors. theta energy: -147.226 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1453.870422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.870422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.219946 (E_RNA) where: Base-Base interactions energy: -996.143 where: short stacking energy: -434.194 Base-Backbone interact. energy: -0.332 local terms energy: -460.744237 where: bonds (distance) C4'-P energy: -79.556 bonds (distance) P-C4' energy: -86.067 flat angles C4'-P-C4' energy: -97.257 flat angles P-C4'-P energy: -65.009 tors. eta vs tors. theta energy: -132.856 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1444.396053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.396053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.713844 (E_RNA) where: Base-Base interactions energy: -981.086 where: short stacking energy: -428.277 Base-Backbone interact. energy: -2.030 local terms energy: -470.598277 where: bonds (distance) C4'-P energy: -88.022 bonds (distance) P-C4' energy: -83.843 flat angles C4'-P-C4' energy: -92.293 flat angles P-C4'-P energy: -67.650 tors. eta vs tors. theta energy: -138.789 Dist. restrs. and SS energy: 9.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1260.780075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.780075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.380592 (E_RNA) where: Base-Base interactions energy: -838.103 where: short stacking energy: -388.105 Base-Backbone interact. energy: -0.094 local terms energy: -423.182932 where: bonds (distance) C4'-P energy: -70.147 bonds (distance) P-C4' energy: -83.304 flat angles C4'-P-C4' energy: -95.262 flat angles P-C4'-P energy: -56.450 tors. eta vs tors. theta energy: -118.019 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: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1116.172879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.172879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.569868 (E_RNA) where: Base-Base interactions energy: -710.788 where: short stacking energy: -336.025 Base-Backbone interact. energy: -1.132 local terms energy: -405.649714 where: bonds (distance) C4'-P energy: -81.831 bonds (distance) P-C4' energy: -74.295 flat angles C4'-P-C4' energy: -96.642 flat angles P-C4'-P energy: -57.486 tors. eta vs tors. theta energy: -95.396 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1078.513092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.513092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.484934 (E_RNA) where: Base-Base interactions energy: -722.413 where: short stacking energy: -321.559 Base-Backbone interact. energy: -0.177 local terms energy: -356.895026 where: bonds (distance) C4'-P energy: -72.772 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -83.355 flat angles P-C4'-P energy: -55.999 tors. eta vs tors. theta energy: -89.003 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: 325 Temperature: 1.200000 Total energy: -1056.755749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.755749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.926887 (E_RNA) where: Base-Base interactions energy: -709.242 where: short stacking energy: -306.194 Base-Backbone interact. energy: 1.340 local terms energy: -352.024962 where: bonds (distance) C4'-P energy: -62.455 bonds (distance) P-C4' energy: -69.864 flat angles C4'-P-C4' energy: -74.410 flat angles P-C4'-P energy: -54.217 tors. eta vs tors. theta energy: -91.079 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: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -934.383042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.383042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.955227 (E_RNA) where: Base-Base interactions energy: -607.940 where: short stacking energy: -249.929 Base-Backbone interact. energy: -0.706 local terms energy: -330.309097 where: bonds (distance) C4'-P energy: -75.978 bonds (distance) P-C4' energy: -74.312 flat angles C4'-P-C4' energy: -65.833 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -73.101 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -932.951036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.951036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.173428 (E_RNA) where: Base-Base interactions energy: -625.586 where: short stacking energy: -257.028 Base-Backbone interact. energy: 6.787 local terms energy: -316.374536 where: bonds (distance) C4'-P energy: -60.020 bonds (distance) P-C4' energy: -76.657 flat angles C4'-P-C4' energy: -76.274 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -63.074 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: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -881.333519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.333519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.159779 (E_RNA) where: Base-Base interactions energy: -553.781 where: short stacking energy: -243.700 Base-Backbone interact. energy: -0.294 local terms energy: -339.084671 where: bonds (distance) C4'-P energy: -69.699 bonds (distance) P-C4' energy: -70.547 flat angles C4'-P-C4' energy: -83.199 flat angles P-C4'-P energy: -47.086 tors. eta vs tors. theta energy: -68.553 Dist. restrs. and SS energy: 11.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1544.285922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.285922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.307873 (E_RNA) where: Base-Base interactions energy: -1054.874 where: short stacking energy: -459.242 Base-Backbone interact. energy: 1.196 local terms energy: -494.630051 where: bonds (distance) C4'-P energy: -92.583 bonds (distance) P-C4' energy: -84.244 flat angles C4'-P-C4' energy: -100.157 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -142.057 Dist. restrs. and SS energy: 4.022 (S_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: 326 Temperature: 0.950000 Total energy: -1490.747738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.747738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.175853 (E_RNA) where: Base-Base interactions energy: -1027.392 where: short stacking energy: -428.073 Base-Backbone interact. energy: -0.811 local terms energy: -465.972222 where: bonds (distance) C4'-P energy: -84.575 bonds (distance) P-C4' energy: -72.879 flat angles C4'-P-C4' energy: -99.121 flat angles P-C4'-P energy: -74.075 tors. eta vs tors. theta energy: -135.322 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1446.907083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.907083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.831532 (E_RNA) where: Base-Base interactions energy: -993.514 where: short stacking energy: -419.834 Base-Backbone interact. energy: -2.692 local terms energy: -460.625747 where: bonds (distance) C4'-P energy: -80.964 bonds (distance) P-C4' energy: -83.002 flat angles C4'-P-C4' energy: -92.878 flat angles P-C4'-P energy: -65.997 tors. eta vs tors. theta energy: -137.784 Dist. restrs. and SS energy: 9.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1268.441059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.441059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.026101 (E_RNA) where: Base-Base interactions energy: -852.072 where: short stacking energy: -372.307 Base-Backbone interact. energy: -0.375 local terms energy: -416.579856 where: bonds (distance) C4'-P energy: -76.855 bonds (distance) P-C4' energy: -78.070 flat angles C4'-P-C4' energy: -89.451 flat angles P-C4'-P energy: -52.492 tors. eta vs tors. theta energy: -119.713 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: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1090.132853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.132853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.845919 (E_RNA) where: Base-Base interactions energy: -686.011 where: short stacking energy: -319.641 Base-Backbone interact. energy: -2.277 local terms energy: -404.557469 where: bonds (distance) C4'-P energy: -80.299 bonds (distance) P-C4' energy: -84.138 flat angles C4'-P-C4' energy: -95.938 flat angles P-C4'-P energy: -53.153 tors. eta vs tors. theta energy: -91.029 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1067.988405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.988405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.924825 (E_RNA) where: Base-Base interactions energy: -693.044 where: short stacking energy: -300.074 Base-Backbone interact. energy: 4.147 local terms energy: -380.027450 where: bonds (distance) C4'-P energy: -79.389 bonds (distance) P-C4' energy: -70.922 flat angles C4'-P-C4' energy: -83.930 flat angles P-C4'-P energy: -63.612 tors. eta vs tors. theta energy: -82.175 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: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1046.269994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.269994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.559322 (E_RNA) where: Base-Base interactions energy: -651.719 where: short stacking energy: -287.718 Base-Backbone interact. energy: 1.314 local terms energy: -397.153612 where: bonds (distance) C4'-P energy: -78.426 bonds (distance) P-C4' energy: -85.851 flat angles C4'-P-C4' energy: -86.816 flat angles P-C4'-P energy: -59.002 tors. eta vs tors. theta energy: -87.058 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -950.878082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.878082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.352679 (E_RNA) where: Base-Base interactions energy: -619.527 where: short stacking energy: -277.712 Base-Backbone interact. energy: 0.603 local terms energy: -334.428242 where: bonds (distance) C4'-P energy: -62.743 bonds (distance) P-C4' energy: -72.889 flat angles C4'-P-C4' energy: -81.619 flat angles P-C4'-P energy: -50.237 tors. eta vs tors. theta energy: -66.940 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -934.731191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.731191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.145669 (E_RNA) where: Base-Base interactions energy: -598.164 where: short stacking energy: -270.265 Base-Backbone interact. energy: -1.167 local terms energy: -337.814856 where: bonds (distance) C4'-P energy: -68.114 bonds (distance) P-C4' energy: -71.821 flat angles C4'-P-C4' energy: -85.139 flat angles P-C4'-P energy: -49.930 tors. eta vs tors. theta energy: -62.810 Dist. restrs. and SS energy: 2.414 (S_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: 326 Temperature: 1.350000 Total energy: -849.985944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.985944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.118769 (E_RNA) where: Base-Base interactions energy: -544.219 where: short stacking energy: -226.164 Base-Backbone interact. energy: -0.718 local terms energy: -314.182331 where: bonds (distance) C4'-P energy: -64.884 bonds (distance) P-C4' energy: -73.334 flat angles C4'-P-C4' energy: -67.202 flat angles P-C4'-P energy: -46.827 tors. eta vs tors. theta energy: -61.935 Dist. restrs. and SS energy: 9.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1575.494149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.494149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.672085 (E_RNA) where: Base-Base interactions energy: -1096.453 where: short stacking energy: -444.222 Base-Backbone interact. energy: -3.032 local terms energy: -479.187104 where: bonds (distance) C4'-P energy: -82.668 bonds (distance) P-C4' energy: -86.166 flat angles C4'-P-C4' energy: -105.546 flat angles P-C4'-P energy: -60.151 tors. eta vs tors. theta energy: -144.656 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1444.999939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.999939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.972743 (E_RNA) where: Base-Base interactions energy: -1018.884 where: short stacking energy: -420.563 Base-Backbone interact. energy: 0.702 local terms energy: -430.791009 where: bonds (distance) C4'-P energy: -75.318 bonds (distance) P-C4' energy: -77.000 flat angles C4'-P-C4' energy: -95.610 flat angles P-C4'-P energy: -51.542 tors. eta vs tors. theta energy: -131.321 Dist. restrs. and SS energy: 3.973 (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: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1455.559921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.559921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.172983 (E_RNA) where: Base-Base interactions energy: -1005.991 where: short stacking energy: -416.777 Base-Backbone interact. energy: -1.398 local terms energy: -457.784353 where: bonds (distance) C4'-P energy: -78.141 bonds (distance) P-C4' energy: -74.139 flat angles C4'-P-C4' energy: -105.159 flat angles P-C4'-P energy: -67.703 tors. eta vs tors. theta energy: -132.643 Dist. restrs. and SS energy: 9.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1268.579953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.579953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.615882 (E_RNA) where: Base-Base interactions energy: -829.041 where: short stacking energy: -368.922 Base-Backbone interact. energy: -0.960 local terms energy: -439.614951 where: bonds (distance) C4'-P energy: -86.452 bonds (distance) P-C4' energy: -81.348 flat angles C4'-P-C4' energy: -97.289 flat angles P-C4'-P energy: -66.575 tors. eta vs tors. theta energy: -107.951 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: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1082.036135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.036135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.639676 (E_RNA) where: Base-Base interactions energy: -698.727 where: short stacking energy: -336.544 Base-Backbone interact. energy: -4.225 local terms energy: -380.688136 where: bonds (distance) C4'-P energy: -77.613 bonds (distance) P-C4' energy: -79.488 flat angles C4'-P-C4' energy: -69.036 flat angles P-C4'-P energy: -55.875 tors. eta vs tors. theta energy: -98.676 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1040.075697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.075697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.766130 (E_RNA) where: Base-Base interactions energy: -681.323 where: short stacking energy: -303.661 Base-Backbone interact. energy: 0.748 local terms energy: -362.190681 where: bonds (distance) C4'-P energy: -85.534 bonds (distance) P-C4' energy: -73.007 flat angles C4'-P-C4' energy: -79.620 flat angles P-C4'-P energy: -45.974 tors. eta vs tors. theta energy: -78.055 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1077.620333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.620333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.983125 (E_RNA) where: Base-Base interactions energy: -724.008 where: short stacking energy: -306.895 Base-Backbone interact. energy: -2.519 local terms energy: -356.455953 where: bonds (distance) C4'-P energy: -76.306 bonds (distance) P-C4' energy: -74.491 flat angles C4'-P-C4' energy: -77.317 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -83.334 Dist. restrs. and SS energy: 5.363 (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: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -972.898551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.898551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.756517 (E_RNA) where: Base-Base interactions energy: -631.171 where: short stacking energy: -269.835 Base-Backbone interact. energy: -0.771 local terms energy: -343.814451 where: bonds (distance) C4'-P energy: -75.546 bonds (distance) P-C4' energy: -75.496 flat angles C4'-P-C4' energy: -87.981 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -66.844 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: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -911.539654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.539654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.129670 (E_RNA) where: Base-Base interactions energy: -577.454 where: short stacking energy: -253.755 Base-Backbone interact. energy: 0.262 local terms energy: -339.937015 where: bonds (distance) C4'-P energy: -75.412 bonds (distance) P-C4' energy: -65.160 flat angles C4'-P-C4' energy: -80.828 flat angles P-C4'-P energy: -56.736 tors. eta vs tors. theta energy: -61.801 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: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -849.177724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.177724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.246216 (E_RNA) where: Base-Base interactions energy: -552.632 where: short stacking energy: -254.887 Base-Backbone interact. energy: -1.494 local terms energy: -301.119454 where: bonds (distance) C4'-P energy: -65.818 bonds (distance) P-C4' energy: -66.506 flat angles C4'-P-C4' energy: -66.398 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -57.481 Dist. restrs. and SS energy: 6.068 (S_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: 328 Temperature: 0.900000 Total energy: -1548.184216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.184216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.024480 (E_RNA) where: Base-Base interactions energy: -1090.933 where: short stacking energy: -453.015 Base-Backbone interact. energy: -0.807 local terms energy: -460.284168 where: bonds (distance) C4'-P energy: -78.208 bonds (distance) P-C4' energy: -75.695 flat angles C4'-P-C4' energy: -98.417 flat angles P-C4'-P energy: -69.471 tors. eta vs tors. theta energy: -138.494 Dist. restrs. and SS energy: 3.840 (S_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: 328 Temperature: 0.950000 Total energy: -1446.408709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.408709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.331425 (E_RNA) where: Base-Base interactions energy: -1009.236 where: short stacking energy: -417.317 Base-Backbone interact. energy: -1.048 local terms energy: -439.047935 where: bonds (distance) C4'-P energy: -70.564 bonds (distance) P-C4' energy: -90.310 flat angles C4'-P-C4' energy: -95.871 flat angles P-C4'-P energy: -62.304 tors. eta vs tors. theta energy: -120.000 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: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1458.651165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.651165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.174622 (E_RNA) where: Base-Base interactions energy: -1014.517 where: short stacking energy: -429.999 Base-Backbone interact. energy: 3.484 local terms energy: -457.141743 where: bonds (distance) C4'-P energy: -74.826 bonds (distance) P-C4' energy: -89.542 flat angles C4'-P-C4' energy: -98.459 flat angles P-C4'-P energy: -62.741 tors. eta vs tors. theta energy: -131.574 Dist. restrs. and SS energy: 9.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1274.678047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.678047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.571372 (E_RNA) where: Base-Base interactions energy: -838.220 where: short stacking energy: -368.967 Base-Backbone interact. energy: -1.934 local terms energy: -435.418161 where: bonds (distance) C4'-P energy: -85.673 bonds (distance) P-C4' energy: -82.632 flat angles C4'-P-C4' energy: -93.313 flat angles P-C4'-P energy: -54.682 tors. eta vs tors. theta energy: -119.117 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: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1060.211313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.211313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.646100 (E_RNA) where: Base-Base interactions energy: -686.643 where: short stacking energy: -321.481 Base-Backbone interact. energy: -1.304 local terms energy: -373.699076 where: bonds (distance) C4'-P energy: -65.038 bonds (distance) P-C4' energy: -76.226 flat angles C4'-P-C4' energy: -87.124 flat angles P-C4'-P energy: -53.542 tors. eta vs tors. theta energy: -91.770 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: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1057.894044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.894044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.507919 (E_RNA) where: Base-Base interactions energy: -705.861 where: short stacking energy: -301.665 Base-Backbone interact. energy: -0.812 local terms energy: -354.834114 where: bonds (distance) C4'-P energy: -61.336 bonds (distance) P-C4' energy: -84.166 flat angles C4'-P-C4' energy: -76.051 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -89.556 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: 328 Temperature: 1.200000 Total energy: -1077.509011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.509011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.397427 (E_RNA) where: Base-Base interactions energy: -719.757 where: short stacking energy: -299.454 Base-Backbone interact. energy: -4.244 local terms energy: -355.396471 where: bonds (distance) C4'-P energy: -74.644 bonds (distance) P-C4' energy: -59.695 flat angles C4'-P-C4' energy: -68.671 flat angles P-C4'-P energy: -54.361 tors. eta vs tors. theta energy: -98.026 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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -944.948377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.948377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.268730 (E_RNA) where: Base-Base interactions energy: -598.344 where: short stacking energy: -269.739 Base-Backbone interact. energy: -1.094 local terms energy: -346.830557 where: bonds (distance) C4'-P energy: -72.810 bonds (distance) P-C4' energy: -66.834 flat angles C4'-P-C4' energy: -92.340 flat angles P-C4'-P energy: -48.845 tors. eta vs tors. theta energy: -66.001 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -918.190167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.190167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.017003 (E_RNA) where: Base-Base interactions energy: -580.161 where: short stacking energy: -258.335 Base-Backbone interact. energy: -2.508 local terms energy: -339.348018 where: bonds (distance) C4'-P energy: -63.166 bonds (distance) P-C4' energy: -75.766 flat angles C4'-P-C4' energy: -75.693 flat angles P-C4'-P energy: -58.380 tors. eta vs tors. theta energy: -66.343 Dist. restrs. and SS energy: 3.827 (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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -850.670166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.670166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.384177 (E_RNA) where: Base-Base interactions energy: -557.713 where: short stacking energy: -236.796 Base-Backbone interact. energy: 1.786 local terms energy: -298.457407 where: bonds (distance) C4'-P energy: -59.969 bonds (distance) P-C4' energy: -73.002 flat angles C4'-P-C4' energy: -69.079 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -58.191 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1540.629789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.629789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.533995 (E_RNA) where: Base-Base interactions energy: -1053.608 where: short stacking energy: -436.195 Base-Backbone interact. energy: -0.869 local terms energy: -489.057507 where: bonds (distance) C4'-P energy: -89.071 bonds (distance) P-C4' energy: -99.713 flat angles C4'-P-C4' energy: -98.176 flat angles P-C4'-P energy: -65.872 tors. eta vs tors. theta energy: -136.226 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1457.047424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.047424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.972377 (E_RNA) where: Base-Base interactions energy: -1008.621 where: short stacking energy: -410.386 Base-Backbone interact. energy: -1.246 local terms energy: -450.104880 where: bonds (distance) C4'-P energy: -85.851 bonds (distance) P-C4' energy: -80.713 flat angles C4'-P-C4' energy: -98.991 flat angles P-C4'-P energy: -58.492 tors. eta vs tors. theta energy: -126.057 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1452.458160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.458160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.623917 (E_RNA) where: Base-Base interactions energy: -997.106 where: short stacking energy: -414.052 Base-Backbone interact. energy: -0.935 local terms energy: -464.582631 where: bonds (distance) C4'-P energy: -88.398 bonds (distance) P-C4' energy: -80.311 flat angles C4'-P-C4' energy: -94.886 flat angles P-C4'-P energy: -72.488 tors. eta vs tors. theta energy: -128.500 Dist. restrs. and SS energy: 10.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1277.606555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.606555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.429424 (E_RNA) where: Base-Base interactions energy: -838.599 where: short stacking energy: -357.417 Base-Backbone interact. energy: -0.868 local terms energy: -438.962666 where: bonds (distance) C4'-P energy: -85.449 bonds (distance) P-C4' energy: -85.599 flat angles C4'-P-C4' energy: -92.119 flat angles P-C4'-P energy: -59.226 tors. eta vs tors. theta energy: -116.570 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: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1083.381552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.381552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.252305 (E_RNA) where: Base-Base interactions energy: -700.812 where: short stacking energy: -325.225 Base-Backbone interact. energy: -0.165 local terms energy: -384.275151 where: bonds (distance) C4'-P energy: -83.102 bonds (distance) P-C4' energy: -73.206 flat angles C4'-P-C4' energy: -88.512 flat angles P-C4'-P energy: -48.843 tors. eta vs tors. theta energy: -90.612 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: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1067.658859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.658859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.225872 (E_RNA) where: Base-Base interactions energy: -716.725 where: short stacking energy: -302.512 Base-Backbone interact. energy: -0.578 local terms energy: -352.923083 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -72.055 flat angles C4'-P-C4' energy: -89.798 flat angles P-C4'-P energy: -53.416 tors. eta vs tors. theta energy: -83.228 Dist. restrs. and SS energy: 2.567 (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: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1112.808844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.808844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.243126 (E_RNA) where: Base-Base interactions energy: -752.350 where: short stacking energy: -318.665 Base-Backbone interact. energy: -1.908 local terms energy: -359.985412 where: bonds (distance) C4'-P energy: -69.938 bonds (distance) P-C4' energy: -70.194 flat angles C4'-P-C4' energy: -75.893 flat angles P-C4'-P energy: -49.214 tors. eta vs tors. theta energy: -94.747 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -951.632059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.632059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.529997 (E_RNA) where: Base-Base interactions energy: -638.498 where: short stacking energy: -280.706 Base-Backbone interact. energy: -2.055 local terms energy: -312.976290 where: bonds (distance) C4'-P energy: -77.662 bonds (distance) P-C4' energy: -59.722 flat angles C4'-P-C4' energy: -77.242 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -65.804 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -940.964411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.964411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.555155 (E_RNA) where: Base-Base interactions energy: -603.798 where: short stacking energy: -276.071 Base-Backbone interact. energy: 5.547 local terms energy: -344.304298 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -76.753 flat angles C4'-P-C4' energy: -80.492 flat angles P-C4'-P energy: -53.979 tors. eta vs tors. theta energy: -76.352 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: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -871.313323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.313323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.983764 (E_RNA) where: Base-Base interactions energy: -555.025 where: short stacking energy: -239.087 Base-Backbone interact. energy: 0.433 local terms energy: -317.391684 where: bonds (distance) C4'-P energy: -79.302 bonds (distance) P-C4' energy: -72.964 flat angles C4'-P-C4' energy: -73.482 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -54.563 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: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1558.530561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.530561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.164750 (E_RNA) where: Base-Base interactions energy: -1070.131 where: short stacking energy: -429.936 Base-Backbone interact. energy: -1.915 local terms energy: -489.118615 where: bonds (distance) C4'-P energy: -89.721 bonds (distance) P-C4' energy: -93.451 flat angles C4'-P-C4' energy: -100.162 flat angles P-C4'-P energy: -64.387 tors. eta vs tors. theta energy: -141.398 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1460.684246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.684246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.039236 (E_RNA) where: Base-Base interactions energy: -1032.311 where: short stacking energy: -418.622 Base-Backbone interact. energy: 0.560 local terms energy: -432.288691 where: bonds (distance) C4'-P energy: -66.830 bonds (distance) P-C4' energy: -84.918 flat angles C4'-P-C4' energy: -94.673 flat angles P-C4'-P energy: -56.008 tors. eta vs tors. theta energy: -129.860 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1447.683109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.683109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.291670 (E_RNA) where: Base-Base interactions energy: -1003.185 where: short stacking energy: -413.874 Base-Backbone interact. energy: -0.917 local terms energy: -453.189733 where: bonds (distance) C4'-P energy: -84.221 bonds (distance) P-C4' energy: -75.879 flat angles C4'-P-C4' energy: -98.971 flat angles P-C4'-P energy: -67.216 tors. eta vs tors. theta energy: -126.902 Dist. restrs. and SS energy: 9.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1267.798493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.798493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.246192 (E_RNA) where: Base-Base interactions energy: -855.695 where: short stacking energy: -365.490 Base-Backbone interact. energy: -0.419 local terms energy: -412.132235 where: bonds (distance) C4'-P energy: -65.090 bonds (distance) P-C4' energy: -84.775 flat angles C4'-P-C4' energy: -90.450 flat angles P-C4'-P energy: -55.066 tors. eta vs tors. theta energy: -116.751 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: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1138.658245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.658245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.132170 (E_RNA) where: Base-Base interactions energy: -723.902 where: short stacking energy: -315.828 Base-Backbone interact. energy: -1.009 local terms energy: -414.221528 where: bonds (distance) C4'-P energy: -88.291 bonds (distance) P-C4' energy: -85.532 flat angles C4'-P-C4' energy: -82.550 flat angles P-C4'-P energy: -52.336 tors. eta vs tors. theta energy: -105.513 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: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1048.324456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.324456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.993788 (E_RNA) where: Base-Base interactions energy: -660.817 where: short stacking energy: -294.218 Base-Backbone interact. energy: 1.592 local terms energy: -389.768605 where: bonds (distance) C4'-P energy: -73.274 bonds (distance) P-C4' energy: -88.523 flat angles C4'-P-C4' energy: -84.830 flat angles P-C4'-P energy: -57.184 tors. eta vs tors. theta energy: -85.958 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: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1101.443578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.443578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.623472 (E_RNA) where: Base-Base interactions energy: -746.179 where: short stacking energy: -310.474 Base-Backbone interact. energy: -2.092 local terms energy: -355.352860 where: bonds (distance) C4'-P energy: -75.710 bonds (distance) P-C4' energy: -56.439 flat angles C4'-P-C4' energy: -91.365 flat angles P-C4'-P energy: -44.957 tors. eta vs tors. theta energy: -86.882 Dist. restrs. and SS energy: 2.180 (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: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -940.561076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.561076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.506692 (E_RNA) where: Base-Base interactions energy: -608.533 where: short stacking energy: -260.773 Base-Backbone interact. energy: -1.660 local terms energy: -331.313532 where: bonds (distance) C4'-P energy: -73.568 bonds (distance) P-C4' energy: -74.770 flat angles C4'-P-C4' energy: -87.415 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -58.693 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -928.713988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.713988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.413771 (E_RNA) where: Base-Base interactions energy: -633.220 where: short stacking energy: -246.777 Base-Backbone interact. energy: 5.178 local terms energy: -303.371438 where: bonds (distance) C4'-P energy: -68.787 bonds (distance) P-C4' energy: -72.913 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -45.978 tors. eta vs tors. theta energy: -57.014 Dist. restrs. and SS energy: 2.700 (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: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -882.253626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.253626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.305329 (E_RNA) where: Base-Base interactions energy: -568.520 where: short stacking energy: -242.223 Base-Backbone interact. energy: -4.376 local terms energy: -311.409817 where: bonds (distance) C4'-P energy: -79.510 bonds (distance) P-C4' energy: -70.812 flat angles C4'-P-C4' energy: -67.190 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1552.664726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.664726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.654615 (E_RNA) where: Base-Base interactions energy: -1085.644 where: short stacking energy: -441.632 Base-Backbone interact. energy: 3.159 local terms energy: -473.169669 where: bonds (distance) C4'-P energy: -93.976 bonds (distance) P-C4' energy: -87.060 flat angles C4'-P-C4' energy: -86.860 flat angles P-C4'-P energy: -74.033 tors. eta vs tors. theta energy: -131.240 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1464.941555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.941555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.874880 (E_RNA) where: Base-Base interactions energy: -1011.213 where: short stacking energy: -450.956 Base-Backbone interact. energy: 0.811 local terms energy: -457.473512 where: bonds (distance) C4'-P energy: -79.937 bonds (distance) P-C4' energy: -78.547 flat angles C4'-P-C4' energy: -102.628 flat angles P-C4'-P energy: -67.406 tors. eta vs tors. theta energy: -128.955 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1424.231660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.231660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.431184 (E_RNA) where: Base-Base interactions energy: -986.186 where: short stacking energy: -388.853 Base-Backbone interact. energy: 0.371 local terms energy: -449.615838 where: bonds (distance) C4'-P energy: -82.014 bonds (distance) P-C4' energy: -82.056 flat angles C4'-P-C4' energy: -88.208 flat angles P-C4'-P energy: -65.397 tors. eta vs tors. theta energy: -131.941 Dist. restrs. and SS energy: 11.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1163.323306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.323306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.868017 (E_RNA) where: Base-Base interactions energy: -783.044 where: short stacking energy: -348.921 Base-Backbone interact. energy: 1.994 local terms energy: -382.817352 where: bonds (distance) C4'-P energy: -83.951 bonds (distance) P-C4' energy: -76.647 flat angles C4'-P-C4' energy: -74.016 flat angles P-C4'-P energy: -51.820 tors. eta vs tors. theta energy: -96.383 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: 331 Temperature: 1.100000 Total energy: -1249.254052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.254052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.721534 (E_RNA) where: Base-Base interactions energy: -857.880 where: short stacking energy: -396.537 Base-Backbone interact. energy: -0.913 local terms energy: -390.928255 where: bonds (distance) C4'-P energy: -63.625 bonds (distance) P-C4' energy: -76.152 flat angles C4'-P-C4' energy: -85.299 flat angles P-C4'-P energy: -55.585 tors. eta vs tors. theta energy: -110.268 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: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1138.886048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.886048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.881626 (E_RNA) where: Base-Base interactions energy: -757.324 where: short stacking energy: -329.307 Base-Backbone interact. energy: -1.828 local terms energy: -380.729719 where: bonds (distance) C4'-P energy: -79.048 bonds (distance) P-C4' energy: -71.542 flat angles C4'-P-C4' energy: -74.715 flat angles P-C4'-P energy: -57.097 tors. eta vs tors. theta energy: -98.329 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: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1031.888737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.888737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.993703 (E_RNA) where: Base-Base interactions energy: -669.944 where: short stacking energy: -319.925 Base-Backbone interact. energy: -0.742 local terms energy: -362.307245 where: bonds (distance) C4'-P energy: -67.863 bonds (distance) P-C4' energy: -84.584 flat angles C4'-P-C4' energy: -76.196 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -88.342 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: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -967.510399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.510399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.828857 (E_RNA) where: Base-Base interactions energy: -647.378 where: short stacking energy: -277.915 Base-Backbone interact. energy: -1.175 local terms energy: -325.275833 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -73.761 flat angles C4'-P-C4' energy: -84.063 flat angles P-C4'-P energy: -56.133 tors. eta vs tors. theta energy: -58.068 Dist. restrs. and SS energy: 6.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -918.623775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.623775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.827480 (E_RNA) where: Base-Base interactions energy: -621.598 where: short stacking energy: -270.949 Base-Backbone interact. energy: 0.377 local terms energy: -299.607144 where: bonds (distance) C4'-P energy: -65.970 bonds (distance) P-C4' energy: -75.725 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -68.929 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -869.229690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.229690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.337668 (E_RNA) where: Base-Base interactions energy: -561.232 where: short stacking energy: -231.398 Base-Backbone interact. energy: 0.780 local terms energy: -310.884861 where: bonds (distance) C4'-P energy: -77.410 bonds (distance) P-C4' energy: -73.372 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -52.418 tors. eta vs tors. theta energy: -53.979 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1543.052091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.052091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.062972 (E_RNA) where: Base-Base interactions energy: -1049.990 where: short stacking energy: -440.081 Base-Backbone interact. energy: -0.684 local terms energy: -495.389436 where: bonds (distance) C4'-P energy: -91.706 bonds (distance) P-C4' energy: -93.791 flat angles C4'-P-C4' energy: -95.612 flat angles P-C4'-P energy: -72.129 tors. eta vs tors. theta energy: -142.152 Dist. restrs. and SS energy: 3.011 (S_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: 332 Temperature: 0.950000 Total energy: -1473.001702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.001702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.429971 (E_RNA) where: Base-Base interactions energy: -1013.483 where: short stacking energy: -433.582 Base-Backbone interact. energy: -0.999 local terms energy: -461.947759 where: bonds (distance) C4'-P energy: -83.047 bonds (distance) P-C4' energy: -82.245 flat angles C4'-P-C4' energy: -93.295 flat angles P-C4'-P energy: -61.590 tors. eta vs tors. theta energy: -141.771 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1430.416124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.416124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.448160 (E_RNA) where: Base-Base interactions energy: -979.352 where: short stacking energy: -427.043 Base-Backbone interact. energy: -2.301 local terms energy: -458.795136 where: bonds (distance) C4'-P energy: -74.510 bonds (distance) P-C4' energy: -85.270 flat angles C4'-P-C4' energy: -95.733 flat angles P-C4'-P energy: -63.978 tors. eta vs tors. theta energy: -139.303 Dist. restrs. and SS energy: 10.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1165.159653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.159653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.733492 (E_RNA) where: Base-Base interactions energy: -765.624 where: short stacking energy: -329.736 Base-Backbone interact. energy: -0.878 local terms energy: -399.231465 where: bonds (distance) C4'-P energy: -82.346 bonds (distance) P-C4' energy: -74.075 flat angles C4'-P-C4' energy: -84.239 flat angles P-C4'-P energy: -65.179 tors. eta vs tors. theta energy: -93.392 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: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1190.622676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.622676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.094648 (E_RNA) where: Base-Base interactions energy: -806.883 where: short stacking energy: -351.343 Base-Backbone interact. energy: -1.219 local terms energy: -382.992553 where: bonds (distance) C4'-P energy: -58.525 bonds (distance) P-C4' energy: -75.698 flat angles C4'-P-C4' energy: -81.301 flat angles P-C4'-P energy: -63.058 tors. eta vs tors. theta energy: -104.410 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: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1190.669961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.669961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.866546 (E_RNA) where: Base-Base interactions energy: -816.976 where: short stacking energy: -353.130 Base-Backbone interact. energy: -0.042 local terms energy: -380.848575 where: bonds (distance) C4'-P energy: -77.636 bonds (distance) P-C4' energy: -74.796 flat angles C4'-P-C4' energy: -80.442 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -104.654 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -992.795464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.795464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.626779 (E_RNA) where: Base-Base interactions energy: -639.438 where: short stacking energy: -289.686 Base-Backbone interact. energy: -2.263 local terms energy: -351.925121 where: bonds (distance) C4'-P energy: -59.777 bonds (distance) P-C4' energy: -78.674 flat angles C4'-P-C4' energy: -85.037 flat angles P-C4'-P energy: -46.249 tors. eta vs tors. theta energy: -82.189 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: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -955.708709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.708709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.357877 (E_RNA) where: Base-Base interactions energy: -616.282 where: short stacking energy: -266.328 Base-Backbone interact. energy: -1.460 local terms energy: -340.615838 where: bonds (distance) C4'-P energy: -68.159 bonds (distance) P-C4' energy: -83.838 flat angles C4'-P-C4' energy: -72.305 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -71.685 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: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -954.245522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.245522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.599455 (E_RNA) where: Base-Base interactions energy: -629.541 where: short stacking energy: -276.232 Base-Backbone interact. energy: -3.999 local terms energy: -323.059292 where: bonds (distance) C4'-P energy: -72.167 bonds (distance) P-C4' energy: -68.612 flat angles C4'-P-C4' energy: -75.589 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -69.164 Dist. restrs. and SS energy: 2.354 (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: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -875.795812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.795812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.104532 (E_RNA) where: Base-Base interactions energy: -571.904 where: short stacking energy: -233.622 Base-Backbone interact. energy: -1.097 local terms energy: -307.103983 where: bonds (distance) C4'-P energy: -59.449 bonds (distance) P-C4' energy: -75.197 flat angles C4'-P-C4' energy: -66.092 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -63.665 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: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1562.713717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.713717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.623589 (E_RNA) where: Base-Base interactions energy: -1081.609 where: short stacking energy: -441.821 Base-Backbone interact. energy: -0.845 local terms energy: -484.168931 where: bonds (distance) C4'-P energy: -79.677 bonds (distance) P-C4' energy: -80.369 flat angles C4'-P-C4' energy: -106.908 flat angles P-C4'-P energy: -73.172 tors. eta vs tors. theta energy: -144.043 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1482.861891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.861891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.519922 (E_RNA) where: Base-Base interactions energy: -1022.580 where: short stacking energy: -439.953 Base-Backbone interact. energy: -2.144 local terms energy: -461.796029 where: bonds (distance) C4'-P energy: -77.905 bonds (distance) P-C4' energy: -79.603 flat angles C4'-P-C4' energy: -94.866 flat angles P-C4'-P energy: -72.905 tors. eta vs tors. theta energy: -136.517 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: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1431.975361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.975361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.755469 (E_RNA) where: Base-Base interactions energy: -992.478 where: short stacking energy: -403.692 Base-Backbone interact. energy: -1.703 local terms energy: -445.574445 where: bonds (distance) C4'-P energy: -87.994 bonds (distance) P-C4' energy: -79.894 flat angles C4'-P-C4' energy: -90.754 flat angles P-C4'-P energy: -60.228 tors. eta vs tors. theta energy: -126.705 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1240.628951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.628951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.324567 (E_RNA) where: Base-Base interactions energy: -823.385 where: short stacking energy: -387.408 Base-Backbone interact. energy: 0.691 local terms energy: -418.630270 where: bonds (distance) C4'-P energy: -63.378 bonds (distance) P-C4' energy: -79.644 flat angles C4'-P-C4' energy: -94.676 flat angles P-C4'-P energy: -61.500 tors. eta vs tors. theta energy: -119.432 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1149.705264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.705264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.196363 (E_RNA) where: Base-Base interactions energy: -761.462 where: short stacking energy: -337.546 Base-Backbone interact. energy: -2.464 local terms energy: -386.270555 where: bonds (distance) C4'-P energy: -78.566 bonds (distance) P-C4' energy: -64.810 flat angles C4'-P-C4' energy: -98.195 flat angles P-C4'-P energy: -50.999 tors. eta vs tors. theta energy: -93.701 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: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1178.852132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.852132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.546809 (E_RNA) where: Base-Base interactions energy: -788.677 where: short stacking energy: -334.461 Base-Backbone interact. energy: 0.850 local terms energy: -391.720161 where: bonds (distance) C4'-P energy: -75.305 bonds (distance) P-C4' energy: -76.343 flat angles C4'-P-C4' energy: -85.578 flat angles P-C4'-P energy: -50.694 tors. eta vs tors. theta energy: -103.800 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: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1015.360643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.360643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.241637 (E_RNA) where: Base-Base interactions energy: -665.512 where: short stacking energy: -279.808 Base-Backbone interact. energy: -2.965 local terms energy: -347.763809 where: bonds (distance) C4'-P energy: -78.601 bonds (distance) P-C4' energy: -77.475 flat angles C4'-P-C4' energy: -79.226 flat angles P-C4'-P energy: -48.973 tors. eta vs tors. theta energy: -63.488 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: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -931.527569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.527569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.331638 (E_RNA) where: Base-Base interactions energy: -614.968 where: short stacking energy: -271.033 Base-Backbone interact. energy: 2.470 local terms energy: -321.833593 where: bonds (distance) C4'-P energy: -73.557 bonds (distance) P-C4' energy: -70.105 flat angles C4'-P-C4' energy: -79.650 flat angles P-C4'-P energy: -42.303 tors. eta vs tors. theta energy: -56.219 Dist. restrs. and SS energy: 2.804 (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: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -961.261865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.261865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.106216 (E_RNA) where: Base-Base interactions energy: -613.175 where: short stacking energy: -280.519 Base-Backbone interact. energy: -0.770 local terms energy: -351.161387 where: bonds (distance) C4'-P energy: -66.168 bonds (distance) P-C4' energy: -78.751 flat angles C4'-P-C4' energy: -80.315 flat angles P-C4'-P energy: -53.726 tors. eta vs tors. theta energy: -72.201 Dist. restrs. and SS energy: 3.844 (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: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -900.541625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.541625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.777312 (E_RNA) where: Base-Base interactions energy: -566.737 where: short stacking energy: -250.062 Base-Backbone interact. energy: 1.349 local terms energy: -337.389676 where: bonds (distance) C4'-P energy: -67.860 bonds (distance) P-C4' energy: -82.326 flat angles C4'-P-C4' energy: -76.286 flat angles P-C4'-P energy: -42.797 tors. eta vs tors. theta energy: -68.122 Dist. restrs. and SS energy: 2.236 (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: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1559.056546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.056546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.668357 (E_RNA) where: Base-Base interactions energy: -1080.775 where: short stacking energy: -449.880 Base-Backbone interact. energy: -0.893 local terms energy: -480.000230 where: bonds (distance) C4'-P energy: -86.584 bonds (distance) P-C4' energy: -91.594 flat angles C4'-P-C4' energy: -95.699 flat angles P-C4'-P energy: -58.904 tors. eta vs tors. theta energy: -147.219 Dist. restrs. and SS energy: 2.612 (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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1462.873180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.873180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.380331 (E_RNA) where: Base-Base interactions energy: -989.935 where: short stacking energy: -430.866 Base-Backbone interact. energy: -0.733 local terms energy: -476.711933 where: bonds (distance) C4'-P energy: -95.270 bonds (distance) P-C4' energy: -81.420 flat angles C4'-P-C4' energy: -99.885 flat angles P-C4'-P energy: -60.373 tors. eta vs tors. theta energy: -139.763 Dist. restrs. and SS energy: 4.507 (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: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1429.622837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.622837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.419981 (E_RNA) where: Base-Base interactions energy: -997.370 where: short stacking energy: -409.463 Base-Backbone interact. energy: 0.748 local terms energy: -443.797999 where: bonds (distance) C4'-P energy: -77.466 bonds (distance) P-C4' energy: -94.246 flat angles C4'-P-C4' energy: -89.342 flat angles P-C4'-P energy: -53.074 tors. eta vs tors. theta energy: -129.670 Dist. restrs. and SS energy: 10.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1244.735926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.735926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.284369 (E_RNA) where: Base-Base interactions energy: -811.003 where: short stacking energy: -377.705 Base-Backbone interact. energy: -0.481 local terms energy: -433.800341 where: bonds (distance) C4'-P energy: -78.848 bonds (distance) P-C4' energy: -83.244 flat angles C4'-P-C4' energy: -93.306 flat angles P-C4'-P energy: -60.528 tors. eta vs tors. theta energy: -117.874 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: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1126.307172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.307172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.653105 (E_RNA) where: Base-Base interactions energy: -730.195 where: short stacking energy: -340.847 Base-Backbone interact. energy: -1.736 local terms energy: -395.721751 where: bonds (distance) C4'-P energy: -60.422 bonds (distance) P-C4' energy: -83.770 flat angles C4'-P-C4' energy: -84.540 flat angles P-C4'-P energy: -66.092 tors. eta vs tors. theta energy: -100.898 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: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1190.973216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.973216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.725811 (E_RNA) where: Base-Base interactions energy: -810.279 where: short stacking energy: -366.216 Base-Backbone interact. energy: -2.284 local terms energy: -385.161966 where: bonds (distance) C4'-P energy: -76.445 bonds (distance) P-C4' energy: -61.338 flat angles C4'-P-C4' energy: -87.850 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -105.377 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1039.937931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.937931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.384640 (E_RNA) where: Base-Base interactions energy: -676.353 where: short stacking energy: -317.507 Base-Backbone interact. energy: -0.422 local terms energy: -364.609807 where: bonds (distance) C4'-P energy: -64.268 bonds (distance) P-C4' energy: -74.906 flat angles C4'-P-C4' energy: -86.178 flat angles P-C4'-P energy: -53.900 tors. eta vs tors. theta energy: -85.358 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: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -956.057448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.057448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.482489 (E_RNA) where: Base-Base interactions energy: -622.215 where: short stacking energy: -270.267 Base-Backbone interact. energy: -1.956 local terms energy: -336.311870 where: bonds (distance) C4'-P energy: -75.405 bonds (distance) P-C4' energy: -71.283 flat angles C4'-P-C4' energy: -77.264 flat angles P-C4'-P energy: -48.007 tors. eta vs tors. theta energy: -64.353 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -948.466238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.466238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.052089 (E_RNA) where: Base-Base interactions energy: -607.300 where: short stacking energy: -268.330 Base-Backbone interact. energy: -2.128 local terms energy: -340.623951 where: bonds (distance) C4'-P energy: -74.730 bonds (distance) P-C4' energy: -76.287 flat angles C4'-P-C4' energy: -80.144 flat angles P-C4'-P energy: -47.087 tors. eta vs tors. theta energy: -62.377 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: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -888.064590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.064590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.355157 (E_RNA) where: Base-Base interactions energy: -567.365 where: short stacking energy: -249.187 Base-Backbone interact. energy: 1.427 local terms energy: -324.417283 where: bonds (distance) C4'-P energy: -73.342 bonds (distance) P-C4' energy: -61.611 flat angles C4'-P-C4' energy: -74.352 flat angles P-C4'-P energy: -54.340 tors. eta vs tors. theta energy: -60.773 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1576.853556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.853556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.633710 (E_RNA) where: Base-Base interactions energy: -1073.431 where: short stacking energy: -469.546 Base-Backbone interact. energy: -2.605 local terms energy: -504.597639 where: bonds (distance) C4'-P energy: -83.846 bonds (distance) P-C4' energy: -97.011 flat angles C4'-P-C4' energy: -106.136 flat angles P-C4'-P energy: -71.791 tors. eta vs tors. theta energy: -145.812 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1475.451457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.451457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.340957 (E_RNA) where: Base-Base interactions energy: -1040.010 where: short stacking energy: -417.564 Base-Backbone interact. energy: 0.283 local terms energy: -445.613182 where: bonds (distance) C4'-P energy: -77.485 bonds (distance) P-C4' energy: -88.779 flat angles C4'-P-C4' energy: -82.152 flat angles P-C4'-P energy: -64.636 tors. eta vs tors. theta energy: -132.562 Dist. restrs. and SS energy: 9.890 (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: 335 Temperature: 1.000000 Total energy: -1441.493448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.493448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.877581 (E_RNA) where: Base-Base interactions energy: -987.485 where: short stacking energy: -420.396 Base-Backbone interact. energy: 2.125 local terms energy: -462.517571 where: bonds (distance) C4'-P energy: -81.516 bonds (distance) P-C4' energy: -90.509 flat angles C4'-P-C4' energy: -101.440 flat angles P-C4'-P energy: -54.640 tors. eta vs tors. theta energy: -134.414 Dist. restrs. and SS energy: 6.384 (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: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1265.099426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.099426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.334557 (E_RNA) where: Base-Base interactions energy: -841.029 where: short stacking energy: -380.383 Base-Backbone interact. energy: -1.389 local terms energy: -423.916603 where: bonds (distance) C4'-P energy: -74.174 bonds (distance) P-C4' energy: -81.821 flat angles C4'-P-C4' energy: -98.398 flat angles P-C4'-P energy: -55.554 tors. eta vs tors. theta energy: -113.970 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1148.649782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.649782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.183350 (E_RNA) where: Base-Base interactions energy: -751.119 where: short stacking energy: -333.258 Base-Backbone interact. energy: -0.191 local terms energy: -398.873787 where: bonds (distance) C4'-P energy: -74.934 bonds (distance) P-C4' energy: -68.595 flat angles C4'-P-C4' energy: -100.531 flat angles P-C4'-P energy: -60.665 tors. eta vs tors. theta energy: -94.149 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1206.819975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.819975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.244292 (E_RNA) where: Base-Base interactions energy: -829.297 where: short stacking energy: -360.776 Base-Backbone interact. energy: -1.515 local terms energy: -377.432615 where: bonds (distance) C4'-P energy: -68.419 bonds (distance) P-C4' energy: -84.922 flat angles C4'-P-C4' energy: -85.336 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -93.712 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: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1011.771690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.771690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.301408 (E_RNA) where: Base-Base interactions energy: -664.551 where: short stacking energy: -294.627 Base-Backbone interact. energy: -0.729 local terms energy: -347.021741 where: bonds (distance) C4'-P energy: -67.084 bonds (distance) P-C4' energy: -69.466 flat angles C4'-P-C4' energy: -86.652 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -80.916 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: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -976.746508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.746508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.432327 (E_RNA) where: Base-Base interactions energy: -649.759 where: short stacking energy: -288.565 Base-Backbone interact. energy: -0.590 local terms energy: -329.083163 where: bonds (distance) C4'-P energy: -70.146 bonds (distance) P-C4' energy: -72.483 flat angles C4'-P-C4' energy: -74.248 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -72.202 Dist. restrs. and SS energy: 2.686 (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: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -951.463639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.463639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.062199 (E_RNA) where: Base-Base interactions energy: -626.969 where: short stacking energy: -252.016 Base-Backbone interact. energy: -0.010 local terms energy: -326.083511 where: bonds (distance) C4'-P energy: -70.462 bonds (distance) P-C4' energy: -74.843 flat angles C4'-P-C4' energy: -72.491 flat angles P-C4'-P energy: -49.257 tors. eta vs tors. theta energy: -59.030 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -857.290970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.290970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.495697 (E_RNA) where: Base-Base interactions energy: -556.101 where: short stacking energy: -231.123 Base-Backbone interact. energy: 0.626 local terms energy: -303.020678 where: bonds (distance) C4'-P energy: -63.640 bonds (distance) P-C4' energy: -77.145 flat angles C4'-P-C4' energy: -69.583 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -58.988 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1565.661762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.661762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.193803 (E_RNA) where: Base-Base interactions energy: -1081.636 where: short stacking energy: -456.564 Base-Backbone interact. energy: -0.872 local terms energy: -486.685695 where: bonds (distance) C4'-P energy: -84.503 bonds (distance) P-C4' energy: -94.023 flat angles C4'-P-C4' energy: -100.628 flat angles P-C4'-P energy: -64.482 tors. eta vs tors. theta energy: -143.050 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: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1483.057914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.057914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.580049 (E_RNA) where: Base-Base interactions energy: -1031.713 where: short stacking energy: -418.624 Base-Backbone interact. energy: 5.847 local terms energy: -465.714035 where: bonds (distance) C4'-P energy: -80.271 bonds (distance) P-C4' energy: -88.274 flat angles C4'-P-C4' energy: -90.516 flat angles P-C4'-P energy: -71.729 tors. eta vs tors. theta energy: -134.925 Dist. restrs. and SS energy: 8.522 (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: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1441.842116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.842116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.261103 (E_RNA) where: Base-Base interactions energy: -978.907 where: short stacking energy: -428.977 Base-Backbone interact. energy: -1.667 local terms energy: -470.687551 where: bonds (distance) C4'-P energy: -83.189 bonds (distance) P-C4' energy: -85.204 flat angles C4'-P-C4' energy: -101.264 flat angles P-C4'-P energy: -64.249 tors. eta vs tors. theta energy: -136.782 Dist. restrs. and SS energy: 9.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1255.342778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.342778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.801985 (E_RNA) where: Base-Base interactions energy: -813.282 where: short stacking energy: -389.106 Base-Backbone interact. energy: -1.563 local terms energy: -440.956756 where: bonds (distance) C4'-P energy: -82.551 bonds (distance) P-C4' energy: -81.205 flat angles C4'-P-C4' energy: -93.797 flat angles P-C4'-P energy: -66.600 tors. eta vs tors. theta energy: -116.804 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: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1236.472335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.472335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.303267 (E_RNA) where: Base-Base interactions energy: -812.982 where: short stacking energy: -356.827 Base-Backbone interact. energy: -1.224 local terms energy: -423.097125 where: bonds (distance) C4'-P energy: -75.349 bonds (distance) P-C4' energy: -80.987 flat angles C4'-P-C4' energy: -86.484 flat angles P-C4'-P energy: -68.883 tors. eta vs tors. theta energy: -111.394 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: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1079.640687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.640687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.949866 (E_RNA) where: Base-Base interactions energy: -706.911 where: short stacking energy: -311.112 Base-Backbone interact. energy: 1.980 local terms energy: -378.018884 where: bonds (distance) C4'-P energy: -70.363 bonds (distance) P-C4' energy: -75.794 flat angles C4'-P-C4' energy: -84.594 flat angles P-C4'-P energy: -58.761 tors. eta vs tors. theta energy: -88.506 Dist. restrs. and SS energy: 3.309 (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: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1017.491023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.491023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.404286 (E_RNA) where: Base-Base interactions energy: -693.187 where: short stacking energy: -313.612 Base-Backbone interact. energy: 2.911 local terms energy: -328.128453 where: bonds (distance) C4'-P energy: -57.136 bonds (distance) P-C4' energy: -65.089 flat angles C4'-P-C4' energy: -67.121 flat angles P-C4'-P energy: -55.689 tors. eta vs tors. theta energy: -83.093 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -961.400076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.400076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.304978 (E_RNA) where: Base-Base interactions energy: -616.867 where: short stacking energy: -267.129 Base-Backbone interact. energy: 0.433 local terms energy: -346.870820 where: bonds (distance) C4'-P energy: -74.195 bonds (distance) P-C4' energy: -85.105 flat angles C4'-P-C4' energy: -74.943 flat angles P-C4'-P energy: -48.205 tors. eta vs tors. theta energy: -64.423 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: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -948.920145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.920145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.997276 (E_RNA) where: Base-Base interactions energy: -638.279 where: short stacking energy: -292.027 Base-Backbone interact. energy: 1.114 local terms energy: -314.832503 where: bonds (distance) C4'-P energy: -61.778 bonds (distance) P-C4' energy: -64.570 flat angles C4'-P-C4' energy: -71.493 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -79.439 Dist. restrs. and SS energy: 3.077 (S_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: 336 Temperature: 1.350000 Total energy: -880.466827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.466827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.555116 (E_RNA) where: Base-Base interactions energy: -570.817 where: short stacking energy: -242.041 Base-Backbone interact. energy: -2.831 local terms energy: -307.907247 where: bonds (distance) C4'-P energy: -56.827 bonds (distance) P-C4' energy: -77.394 flat angles C4'-P-C4' energy: -67.875 flat angles P-C4'-P energy: -47.373 tors. eta vs tors. theta energy: -58.438 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1546.663659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.663659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.247879 (E_RNA) where: Base-Base interactions energy: -1058.364 where: short stacking energy: -453.635 Base-Backbone interact. energy: -2.717 local terms energy: -490.167030 where: bonds (distance) C4'-P energy: -82.391 bonds (distance) P-C4' energy: -94.619 flat angles C4'-P-C4' energy: -100.973 flat angles P-C4'-P energy: -68.317 tors. eta vs tors. theta energy: -143.867 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1474.478024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.478024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.452604 (E_RNA) where: Base-Base interactions energy: -1016.222 where: short stacking energy: -450.803 Base-Backbone interact. energy: 0.217 local terms energy: -467.447481 where: bonds (distance) C4'-P energy: -89.033 bonds (distance) P-C4' energy: -79.299 flat angles C4'-P-C4' energy: -88.104 flat angles P-C4'-P energy: -68.559 tors. eta vs tors. theta energy: -142.451 Dist. restrs. and SS energy: 8.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1457.666151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.666151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.000387 (E_RNA) where: Base-Base interactions energy: -1012.311 where: short stacking energy: -429.501 Base-Backbone interact. energy: -1.100 local terms energy: -451.589366 where: bonds (distance) C4'-P energy: -81.030 bonds (distance) P-C4' energy: -80.014 flat angles C4'-P-C4' energy: -87.841 flat angles P-C4'-P energy: -59.297 tors. eta vs tors. theta energy: -143.407 Dist. restrs. and SS energy: 7.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1249.418330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.418330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.248468 (E_RNA) where: Base-Base interactions energy: -839.229 where: short stacking energy: -383.646 Base-Backbone interact. energy: -0.295 local terms energy: -410.724785 where: bonds (distance) C4'-P energy: -75.358 bonds (distance) P-C4' energy: -80.229 flat angles C4'-P-C4' energy: -86.436 flat angles P-C4'-P energy: -54.606 tors. eta vs tors. theta energy: -114.096 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: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1227.388216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.388216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.808323 (E_RNA) where: Base-Base interactions energy: -824.983 where: short stacking energy: -363.830 Base-Backbone interact. energy: 0.935 local terms energy: -404.760185 where: bonds (distance) C4'-P energy: -72.418 bonds (distance) P-C4' energy: -82.949 flat angles C4'-P-C4' energy: -80.046 flat angles P-C4'-P energy: -62.335 tors. eta vs tors. theta energy: -107.012 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1081.514640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.514640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.518169 (E_RNA) where: Base-Base interactions energy: -713.468 where: short stacking energy: -316.846 Base-Backbone interact. energy: 0.097 local terms energy: -370.147404 where: bonds (distance) C4'-P energy: -56.952 bonds (distance) P-C4' energy: -82.616 flat angles C4'-P-C4' energy: -83.800 flat angles P-C4'-P energy: -57.192 tors. eta vs tors. theta energy: -89.587 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1011.733492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.733492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.080972 (E_RNA) where: Base-Base interactions energy: -653.808 where: short stacking energy: -276.476 Base-Backbone interact. energy: -3.091 local terms energy: -357.182488 where: bonds (distance) C4'-P energy: -71.436 bonds (distance) P-C4' energy: -70.172 flat angles C4'-P-C4' energy: -91.403 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -81.666 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: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -966.553080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.553080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.135792 (E_RNA) where: Base-Base interactions energy: -626.726 where: short stacking energy: -280.706 Base-Backbone interact. energy: -0.875 local terms energy: -339.534579 where: bonds (distance) C4'-P energy: -70.063 bonds (distance) P-C4' energy: -80.401 flat angles C4'-P-C4' energy: -67.266 flat angles P-C4'-P energy: -51.416 tors. eta vs tors. theta energy: -70.389 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: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -929.567419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.567419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.382698 (E_RNA) where: Base-Base interactions energy: -596.404 where: short stacking energy: -257.709 Base-Backbone interact. energy: 0.204 local terms energy: -335.183286 where: bonds (distance) C4'-P energy: -77.125 bonds (distance) P-C4' energy: -70.701 flat angles C4'-P-C4' energy: -80.151 flat angles P-C4'-P energy: -41.940 tors. eta vs tors. theta energy: -65.267 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -905.236174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.236174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.403851 (E_RNA) where: Base-Base interactions energy: -612.581 where: short stacking energy: -263.036 Base-Backbone interact. energy: 1.334 local terms energy: -298.156954 where: bonds (distance) C4'-P energy: -63.759 bonds (distance) P-C4' energy: -69.518 flat angles C4'-P-C4' energy: -77.178 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -54.673 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1554.243758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.243758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.354041 (E_RNA) where: Base-Base interactions energy: -1077.829 where: short stacking energy: -441.875 Base-Backbone interact. energy: -1.372 local terms energy: -479.152899 where: bonds (distance) C4'-P energy: -85.422 bonds (distance) P-C4' energy: -83.901 flat angles C4'-P-C4' energy: -98.320 flat angles P-C4'-P energy: -66.945 tors. eta vs tors. theta energy: -144.565 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: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1481.261473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.261473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.075260 (E_RNA) where: Base-Base interactions energy: -1015.340 where: short stacking energy: -439.209 Base-Backbone interact. energy: -0.720 local terms energy: -474.014945 where: bonds (distance) C4'-P energy: -90.698 bonds (distance) P-C4' energy: -83.210 flat angles C4'-P-C4' energy: -100.317 flat angles P-C4'-P energy: -57.502 tors. eta vs tors. theta energy: -142.287 Dist. restrs. and SS energy: 8.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1438.568558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.568558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.456936 (E_RNA) where: Base-Base interactions energy: -1006.301 where: short stacking energy: -401.842 Base-Backbone interact. energy: -3.300 local terms energy: -439.856230 where: bonds (distance) C4'-P energy: -68.175 bonds (distance) P-C4' energy: -86.256 flat angles C4'-P-C4' energy: -92.327 flat angles P-C4'-P energy: -66.234 tors. eta vs tors. theta energy: -126.864 Dist. restrs. and SS energy: 10.888 (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: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1265.673634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.673634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.462076 (E_RNA) where: Base-Base interactions energy: -844.306 where: short stacking energy: -379.467 Base-Backbone interact. energy: 1.094 local terms energy: -423.249712 where: bonds (distance) C4'-P energy: -87.329 bonds (distance) P-C4' energy: -74.071 flat angles C4'-P-C4' energy: -88.394 flat angles P-C4'-P energy: -51.565 tors. eta vs tors. theta energy: -121.890 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1242.685461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.685461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.673725 (E_RNA) where: Base-Base interactions energy: -843.695 where: short stacking energy: -356.334 Base-Backbone interact. energy: -1.636 local terms energy: -398.343417 where: bonds (distance) C4'-P energy: -72.973 bonds (distance) P-C4' energy: -72.562 flat angles C4'-P-C4' energy: -97.276 flat angles P-C4'-P energy: -52.536 tors. eta vs tors. theta energy: -102.997 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: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1084.434532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.434532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.977030 (E_RNA) where: Base-Base interactions energy: -697.522 where: short stacking energy: -300.487 Base-Backbone interact. energy: -1.141 local terms energy: -388.314804 where: bonds (distance) C4'-P energy: -74.146 bonds (distance) P-C4' energy: -75.882 flat angles C4'-P-C4' energy: -97.331 flat angles P-C4'-P energy: -58.829 tors. eta vs tors. theta energy: -82.127 Dist. restrs. and SS energy: 2.542 (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: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1014.051597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.051597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.147834 (E_RNA) where: Base-Base interactions energy: -681.407 where: short stacking energy: -295.627 Base-Backbone interact. energy: -2.561 local terms energy: -331.180727 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -77.623 flat angles C4'-P-C4' energy: -73.568 flat angles P-C4'-P energy: -49.331 tors. eta vs tors. theta energy: -73.082 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -980.429349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.429349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.049518 (E_RNA) where: Base-Base interactions energy: -643.491 where: short stacking energy: -284.977 Base-Backbone interact. energy: -0.777 local terms energy: -339.782150 where: bonds (distance) C4'-P energy: -58.752 bonds (distance) P-C4' energy: -81.291 flat angles C4'-P-C4' energy: -71.395 flat angles P-C4'-P energy: -57.798 tors. eta vs tors. theta energy: -70.546 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -907.704094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.704094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.782107 (E_RNA) where: Base-Base interactions energy: -596.441 where: short stacking energy: -249.980 Base-Backbone interact. energy: -2.521 local terms energy: -309.820290 where: bonds (distance) C4'-P energy: -77.767 bonds (distance) P-C4' energy: -83.493 flat angles C4'-P-C4' energy: -68.987 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -907.529587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.529587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.254757 (E_RNA) where: Base-Base interactions energy: -592.670 where: short stacking energy: -251.619 Base-Backbone interact. energy: -1.020 local terms energy: -314.564143 where: bonds (distance) C4'-P energy: -70.566 bonds (distance) P-C4' energy: -57.372 flat angles C4'-P-C4' energy: -77.002 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -65.596 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: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1571.711809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.711809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.431939 (E_RNA) where: Base-Base interactions energy: -1113.743 where: short stacking energy: -460.731 Base-Backbone interact. energy: -2.253 local terms energy: -462.435336 where: bonds (distance) C4'-P energy: -82.602 bonds (distance) P-C4' energy: -86.068 flat angles C4'-P-C4' energy: -91.107 flat angles P-C4'-P energy: -59.543 tors. eta vs tors. theta energy: -143.115 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1485.576495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.576495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.986733 (E_RNA) where: Base-Base interactions energy: -1013.648 where: short stacking energy: -455.168 Base-Backbone interact. energy: -1.617 local terms energy: -479.721807 where: bonds (distance) C4'-P energy: -81.808 bonds (distance) P-C4' energy: -71.726 flat angles C4'-P-C4' energy: -100.783 flat angles P-C4'-P energy: -80.724 tors. eta vs tors. theta energy: -144.682 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1430.722082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.722082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.182707 (E_RNA) where: Base-Base interactions energy: -970.488 where: short stacking energy: -392.126 Base-Backbone interact. energy: -0.618 local terms energy: -471.076216 where: bonds (distance) C4'-P energy: -90.382 bonds (distance) P-C4' energy: -90.221 flat angles C4'-P-C4' energy: -90.114 flat angles P-C4'-P energy: -66.839 tors. eta vs tors. theta energy: -133.521 Dist. restrs. and SS energy: 11.461 (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: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1267.683458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.683458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.679483 (E_RNA) where: Base-Base interactions energy: -849.307 where: short stacking energy: -368.354 Base-Backbone interact. energy: -0.167 local terms energy: -419.205356 where: bonds (distance) C4'-P energy: -83.010 bonds (distance) P-C4' energy: -83.651 flat angles C4'-P-C4' energy: -87.114 flat angles P-C4'-P energy: -61.837 tors. eta vs tors. theta energy: -103.592 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1258.405337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.405337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.974604 (E_RNA) where: Base-Base interactions energy: -849.297 where: short stacking energy: -381.214 Base-Backbone interact. energy: -3.086 local terms energy: -406.590941 where: bonds (distance) C4'-P energy: -68.466 bonds (distance) P-C4' energy: -78.302 flat angles C4'-P-C4' energy: -87.423 flat angles P-C4'-P energy: -56.797 tors. eta vs tors. theta energy: -115.603 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1051.106930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.106930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.329231 (E_RNA) where: Base-Base interactions energy: -685.609 where: short stacking energy: -308.628 Base-Backbone interact. energy: -0.216 local terms energy: -366.503912 where: bonds (distance) C4'-P energy: -74.099 bonds (distance) P-C4' energy: -77.245 flat angles C4'-P-C4' energy: -81.495 flat angles P-C4'-P energy: -52.628 tors. eta vs tors. theta energy: -81.037 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1017.860294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.860294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.664410 (E_RNA) where: Base-Base interactions energy: -690.393 where: short stacking energy: -293.062 Base-Backbone interact. energy: 0.156 local terms energy: -333.427522 where: bonds (distance) C4'-P energy: -69.899 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -73.764 flat angles P-C4'-P energy: -50.829 tors. eta vs tors. theta energy: -72.886 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: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -934.976746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.976746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.084040 (E_RNA) where: Base-Base interactions energy: -609.911 where: short stacking energy: -281.128 Base-Backbone interact. energy: -0.983 local terms energy: -326.190542 where: bonds (distance) C4'-P energy: -63.684 bonds (distance) P-C4' energy: -62.173 flat angles C4'-P-C4' energy: -80.818 flat angles P-C4'-P energy: -44.045 tors. eta vs tors. theta energy: -75.471 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -899.116618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.116618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.326726 (E_RNA) where: Base-Base interactions energy: -583.624 where: short stacking energy: -255.294 Base-Backbone interact. energy: -1.278 local terms energy: -315.424790 where: bonds (distance) C4'-P energy: -63.987 bonds (distance) P-C4' energy: -63.996 flat angles C4'-P-C4' energy: -73.214 flat angles P-C4'-P energy: -47.627 tors. eta vs tors. theta energy: -66.601 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -877.893578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.893578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.609484 (E_RNA) where: Base-Base interactions energy: -568.872 where: short stacking energy: -246.970 Base-Backbone interact. energy: -0.065 local terms energy: -311.672180 where: bonds (distance) C4'-P energy: -76.052 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -70.609 flat angles P-C4'-P energy: -49.660 tors. eta vs tors. theta energy: -56.303 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1547.974157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.974157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.064852 (E_RNA) where: Base-Base interactions energy: -1069.269 where: short stacking energy: -448.383 Base-Backbone interact. energy: -1.150 local terms energy: -482.645397 where: bonds (distance) C4'-P energy: -82.605 bonds (distance) P-C4' energy: -83.698 flat angles C4'-P-C4' energy: -96.426 flat angles P-C4'-P energy: -75.168 tors. eta vs tors. theta energy: -144.748 Dist. restrs. and SS energy: 5.091 (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: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1492.735534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.735534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.196301 (E_RNA) where: Base-Base interactions energy: -1035.153 where: short stacking energy: -443.745 Base-Backbone interact. energy: -0.580 local terms energy: -465.462917 where: bonds (distance) C4'-P energy: -89.202 bonds (distance) P-C4' energy: -87.180 flat angles C4'-P-C4' energy: -89.828 flat angles P-C4'-P energy: -64.905 tors. eta vs tors. theta energy: -134.348 Dist. restrs. and SS energy: 8.461 (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: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1423.709324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.709324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.363235 (E_RNA) where: Base-Base interactions energy: -998.216 where: short stacking energy: -415.039 Base-Backbone interact. energy: 0.036 local terms energy: -431.182728 where: bonds (distance) C4'-P energy: -63.268 bonds (distance) P-C4' energy: -79.823 flat angles C4'-P-C4' energy: -93.369 flat angles P-C4'-P energy: -65.485 tors. eta vs tors. theta energy: -129.237 Dist. restrs. and SS energy: 5.654 (S_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: 340 Temperature: 1.050000 Total energy: -1260.641367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.641367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.933556 (E_RNA) where: Base-Base interactions energy: -845.669 where: short stacking energy: -364.035 Base-Backbone interact. energy: -0.915 local terms energy: -415.349528 where: bonds (distance) C4'-P energy: -70.164 bonds (distance) P-C4' energy: -74.015 flat angles C4'-P-C4' energy: -95.277 flat angles P-C4'-P energy: -64.575 tors. eta vs tors. theta energy: -111.319 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: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1274.191270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.191270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.933193 (E_RNA) where: Base-Base interactions energy: -856.833 where: short stacking energy: -400.484 Base-Backbone interact. energy: -0.950 local terms energy: -417.149865 where: bonds (distance) C4'-P energy: -74.340 bonds (distance) P-C4' energy: -84.008 flat angles C4'-P-C4' energy: -95.868 flat angles P-C4'-P energy: -51.960 tors. eta vs tors. theta energy: -110.974 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: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1062.048183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.048183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.397204 (E_RNA) where: Base-Base interactions energy: -698.031 where: short stacking energy: -309.910 Base-Backbone interact. energy: -0.666 local terms energy: -364.699623 where: bonds (distance) C4'-P energy: -80.737 bonds (distance) P-C4' energy: -70.415 flat angles C4'-P-C4' energy: -81.489 flat angles P-C4'-P energy: -50.779 tors. eta vs tors. theta energy: -81.279 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1065.230189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.230189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.863532 (E_RNA) where: Base-Base interactions energy: -709.237 where: short stacking energy: -321.426 Base-Backbone interact. energy: -2.576 local terms energy: -359.049975 where: bonds (distance) C4'-P energy: -75.168 bonds (distance) P-C4' energy: -77.863 flat angles C4'-P-C4' energy: -71.561 flat angles P-C4'-P energy: -46.565 tors. eta vs tors. theta energy: -87.893 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -947.739179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.739179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.767729 (E_RNA) where: Base-Base interactions energy: -629.793 where: short stacking energy: -281.703 Base-Backbone interact. energy: -0.210 local terms energy: -318.764827 where: bonds (distance) C4'-P energy: -66.861 bonds (distance) P-C4' energy: -62.897 flat angles C4'-P-C4' energy: -72.363 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -72.916 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: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -959.514244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.514244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.164032 (E_RNA) where: Base-Base interactions energy: -635.024 where: short stacking energy: -259.430 Base-Backbone interact. energy: -0.286 local terms energy: -326.853486 where: bonds (distance) C4'-P energy: -62.843 bonds (distance) P-C4' energy: -69.906 flat angles C4'-P-C4' energy: -79.603 flat angles P-C4'-P energy: -57.130 tors. eta vs tors. theta energy: -57.372 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -913.665532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.665532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.986428 (E_RNA) where: Base-Base interactions energy: -612.385 where: short stacking energy: -261.373 Base-Backbone interact. energy: -2.640 local terms energy: -299.960668 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -70.716 flat angles C4'-P-C4' energy: -75.775 flat angles P-C4'-P energy: -43.455 tors. eta vs tors. theta energy: -56.336 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: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1559.000647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.000647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.149534 (E_RNA) where: Base-Base interactions energy: -1083.439 where: short stacking energy: -461.718 Base-Backbone interact. energy: 0.547 local terms energy: -479.257928 where: bonds (distance) C4'-P energy: -87.836 bonds (distance) P-C4' energy: -76.670 flat angles C4'-P-C4' energy: -104.108 flat angles P-C4'-P energy: -58.595 tors. eta vs tors. theta energy: -152.049 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1490.087500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.087500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.035818 (E_RNA) where: Base-Base interactions energy: -1016.765 where: short stacking energy: -451.084 Base-Backbone interact. energy: -0.644 local terms energy: -481.626915 where: bonds (distance) C4'-P energy: -81.132 bonds (distance) P-C4' energy: -95.894 flat angles C4'-P-C4' energy: -94.424 flat angles P-C4'-P energy: -63.073 tors. eta vs tors. theta energy: -147.105 Dist. restrs. and SS energy: 8.948 (S_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: 341 Temperature: 1.000000 Total energy: -1426.843053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.843053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.262217 (E_RNA) where: Base-Base interactions energy: -978.451 where: short stacking energy: -405.149 Base-Backbone interact. energy: -1.858 local terms energy: -451.953184 where: bonds (distance) C4'-P energy: -86.203 bonds (distance) P-C4' energy: -86.753 flat angles C4'-P-C4' energy: -90.928 flat angles P-C4'-P energy: -57.129 tors. eta vs tors. theta energy: -130.940 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1232.654611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.654611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.864610 (E_RNA) where: Base-Base interactions energy: -821.570 where: short stacking energy: -363.572 Base-Backbone interact. energy: -1.618 local terms energy: -410.676315 where: bonds (distance) C4'-P energy: -87.194 bonds (distance) P-C4' energy: -72.102 flat angles C4'-P-C4' energy: -87.330 flat angles P-C4'-P energy: -56.567 tors. eta vs tors. theta energy: -107.485 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1228.273620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.273620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.550351 (E_RNA) where: Base-Base interactions energy: -830.841 where: short stacking energy: -353.884 Base-Backbone interact. energy: 1.407 local terms energy: -399.115791 where: bonds (distance) C4'-P energy: -89.709 bonds (distance) P-C4' energy: -76.954 flat angles C4'-P-C4' energy: -85.640 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -101.843 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: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1077.825925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.825925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.033020 (E_RNA) where: Base-Base interactions energy: -691.215 where: short stacking energy: -323.281 Base-Backbone interact. energy: -0.792 local terms energy: -389.026599 where: bonds (distance) C4'-P energy: -73.892 bonds (distance) P-C4' energy: -81.449 flat angles C4'-P-C4' energy: -88.961 flat angles P-C4'-P energy: -54.431 tors. eta vs tors. theta energy: -90.294 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1029.296269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.296269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.218963 (E_RNA) where: Base-Base interactions energy: -663.763 where: short stacking energy: -280.724 Base-Backbone interact. energy: -1.402 local terms energy: -365.054117 where: bonds (distance) C4'-P energy: -71.312 bonds (distance) P-C4' energy: -66.543 flat angles C4'-P-C4' energy: -89.512 flat angles P-C4'-P energy: -63.496 tors. eta vs tors. theta energy: -74.191 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -958.634464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.634464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.162064 (E_RNA) where: Base-Base interactions energy: -619.321 where: short stacking energy: -280.036 Base-Backbone interact. energy: -1.231 local terms energy: -339.610330 where: bonds (distance) C4'-P energy: -67.567 bonds (distance) P-C4' energy: -78.926 flat angles C4'-P-C4' energy: -74.357 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -69.170 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: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -935.518530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.518530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.374621 (E_RNA) where: Base-Base interactions energy: -609.037 where: short stacking energy: -257.980 Base-Backbone interact. energy: 1.085 local terms energy: -329.422250 where: bonds (distance) C4'-P energy: -62.050 bonds (distance) P-C4' energy: -82.882 flat angles C4'-P-C4' energy: -74.338 flat angles P-C4'-P energy: -49.060 tors. eta vs tors. theta energy: -61.092 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -901.710090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.710090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.446856 (E_RNA) where: Base-Base interactions energy: -585.779 where: short stacking energy: -264.191 Base-Backbone interact. energy: -0.978 local terms energy: -320.689911 where: bonds (distance) C4'-P energy: -75.278 bonds (distance) P-C4' energy: -67.816 flat angles C4'-P-C4' energy: -72.932 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -64.465 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1562.561690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.561690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.321266 (E_RNA) where: Base-Base interactions energy: -1073.922 where: short stacking energy: -446.221 Base-Backbone interact. energy: -1.219 local terms energy: -491.180777 where: bonds (distance) C4'-P energy: -90.058 bonds (distance) P-C4' energy: -79.950 flat angles C4'-P-C4' energy: -106.102 flat angles P-C4'-P energy: -70.984 tors. eta vs tors. theta energy: -144.087 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: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1515.055048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.055048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.325815 (E_RNA) where: Base-Base interactions energy: -1032.642 where: short stacking energy: -440.233 Base-Backbone interact. energy: -1.665 local terms energy: -490.018926 where: bonds (distance) C4'-P energy: -89.396 bonds (distance) P-C4' energy: -98.059 flat angles C4'-P-C4' energy: -100.309 flat angles P-C4'-P energy: -64.013 tors. eta vs tors. theta energy: -138.243 Dist. restrs. and SS energy: 9.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1413.264871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.264871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.437309 (E_RNA) where: Base-Base interactions energy: -982.728 where: short stacking energy: -417.112 Base-Backbone interact. energy: -1.518 local terms energy: -435.191251 where: bonds (distance) C4'-P energy: -67.977 bonds (distance) P-C4' energy: -82.458 flat angles C4'-P-C4' energy: -91.920 flat angles P-C4'-P energy: -63.435 tors. eta vs tors. theta energy: -129.401 Dist. restrs. and SS energy: 6.172 (S_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: 342 Temperature: 1.050000 Total energy: -1255.449138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.449138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.782109 (E_RNA) where: Base-Base interactions energy: -820.720 where: short stacking energy: -381.740 Base-Backbone interact. energy: -2.867 local terms energy: -433.194679 where: bonds (distance) C4'-P energy: -83.640 bonds (distance) P-C4' energy: -85.381 flat angles C4'-P-C4' energy: -90.070 flat angles P-C4'-P energy: -58.471 tors. eta vs tors. theta energy: -115.633 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: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1238.781352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.781352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.446929 (E_RNA) where: Base-Base interactions energy: -824.768 where: short stacking energy: -339.820 Base-Backbone interact. energy: -4.133 local terms energy: -410.545571 where: bonds (distance) C4'-P energy: -75.460 bonds (distance) P-C4' energy: -68.938 flat angles C4'-P-C4' energy: -90.314 flat angles P-C4'-P energy: -59.330 tors. eta vs tors. theta energy: -116.504 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: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1075.646828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.646828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.142806 (E_RNA) where: Base-Base interactions energy: -732.805 where: short stacking energy: -323.165 Base-Backbone interact. energy: -0.909 local terms energy: -344.428618 where: bonds (distance) C4'-P energy: -70.176 bonds (distance) P-C4' energy: -69.818 flat angles C4'-P-C4' energy: -77.596 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -90.685 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: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1053.644028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.644028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.701232 (E_RNA) where: Base-Base interactions energy: -701.141 where: short stacking energy: -303.320 Base-Backbone interact. energy: -1.275 local terms energy: -354.285215 where: bonds (distance) C4'-P energy: -72.226 bonds (distance) P-C4' energy: -75.668 flat angles C4'-P-C4' energy: -82.434 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -80.493 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -919.959618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.959618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.887133 (E_RNA) where: Base-Base interactions energy: -593.942 where: short stacking energy: -271.317 Base-Backbone interact. energy: -0.165 local terms energy: -327.779983 where: bonds (distance) C4'-P energy: -59.380 bonds (distance) P-C4' energy: -67.931 flat angles C4'-P-C4' energy: -78.158 flat angles P-C4'-P energy: -58.379 tors. eta vs tors. theta energy: -63.933 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -939.052807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.052807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.000205 (E_RNA) where: Base-Base interactions energy: -600.626 where: short stacking energy: -271.844 Base-Backbone interact. energy: -0.136 local terms energy: -339.237338 where: bonds (distance) C4'-P energy: -70.389 bonds (distance) P-C4' energy: -78.348 flat angles C4'-P-C4' energy: -84.882 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -70.571 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: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -941.261029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.261029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.185703 (E_RNA) where: Base-Base interactions energy: -635.516 where: short stacking energy: -270.110 Base-Backbone interact. energy: -1.474 local terms energy: -308.195460 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -69.362 flat angles C4'-P-C4' energy: -75.602 flat angles P-C4'-P energy: -47.865 tors. eta vs tors. theta energy: -66.089 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1587.163792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.163792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.305734 (E_RNA) where: Base-Base interactions energy: -1100.657 where: short stacking energy: -453.172 Base-Backbone interact. energy: -1.743 local terms energy: -487.905830 where: bonds (distance) C4'-P energy: -92.527 bonds (distance) P-C4' energy: -87.895 flat angles C4'-P-C4' energy: -99.466 flat angles P-C4'-P energy: -60.858 tors. eta vs tors. theta energy: -147.160 Dist. restrs. and SS energy: 3.142 (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: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1518.417789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.417789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.210648 (E_RNA) where: Base-Base interactions energy: -1041.188 where: short stacking energy: -443.819 Base-Backbone interact. energy: -1.504 local terms energy: -484.518836 where: bonds (distance) C4'-P energy: -79.572 bonds (distance) P-C4' energy: -92.808 flat angles C4'-P-C4' energy: -99.232 flat angles P-C4'-P energy: -64.665 tors. eta vs tors. theta energy: -148.242 Dist. restrs. and SS energy: 8.793 (S_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: 343 Temperature: 1.000000 Total energy: -1413.472922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.472922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.656765 (E_RNA) where: Base-Base interactions energy: -965.132 where: short stacking energy: -422.263 Base-Backbone interact. energy: -0.166 local terms energy: -455.358341 where: bonds (distance) C4'-P energy: -81.837 bonds (distance) P-C4' energy: -89.814 flat angles C4'-P-C4' energy: -90.895 flat angles P-C4'-P energy: -64.607 tors. eta vs tors. theta energy: -128.206 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1299.534636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.534636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.995368 (E_RNA) where: Base-Base interactions energy: -873.485 where: short stacking energy: -367.615 Base-Backbone interact. energy: 0.695 local terms energy: -428.205265 where: bonds (distance) C4'-P energy: -77.964 bonds (distance) P-C4' energy: -89.685 flat angles C4'-P-C4' energy: -87.651 flat angles P-C4'-P energy: -54.804 tors. eta vs tors. theta energy: -118.101 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1204.287853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.287853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.238904 (E_RNA) where: Base-Base interactions energy: -807.841 where: short stacking energy: -359.662 Base-Backbone interact. energy: -1.408 local terms energy: -396.989220 where: bonds (distance) C4'-P energy: -75.184 bonds (distance) P-C4' energy: -75.491 flat angles C4'-P-C4' energy: -82.260 flat angles P-C4'-P energy: -58.104 tors. eta vs tors. theta energy: -105.950 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1075.626012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.626012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.535924 (E_RNA) where: Base-Base interactions energy: -722.158 where: short stacking energy: -311.588 Base-Backbone interact. energy: -0.991 local terms energy: -358.387849 where: bonds (distance) C4'-P energy: -65.525 bonds (distance) P-C4' energy: -78.665 flat angles C4'-P-C4' energy: -75.027 flat angles P-C4'-P energy: -57.370 tors. eta vs tors. theta energy: -81.801 Dist. restrs. and SS energy: 5.910 (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: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1044.680184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.680184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.260512 (E_RNA) where: Base-Base interactions energy: -695.544 where: short stacking energy: -313.931 Base-Backbone interact. energy: 3.158 local terms energy: -356.874335 where: bonds (distance) C4'-P energy: -73.530 bonds (distance) P-C4' energy: -67.311 flat angles C4'-P-C4' energy: -77.302 flat angles P-C4'-P energy: -54.880 tors. eta vs tors. theta energy: -83.851 Dist. restrs. and SS energy: 4.580 (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: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -960.496505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.496505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.033833 (E_RNA) where: Base-Base interactions energy: -620.201 where: short stacking energy: -286.481 Base-Backbone interact. energy: -0.719 local terms energy: -342.113966 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -66.962 flat angles C4'-P-C4' energy: -81.557 flat angles P-C4'-P energy: -49.385 tors. eta vs tors. theta energy: -86.423 Dist. restrs. and SS energy: 2.537 (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: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -917.400809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.400809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.096422 (E_RNA) where: Base-Base interactions energy: -620.657 where: short stacking energy: -248.302 Base-Backbone interact. energy: 0.181 local terms energy: -301.620134 where: bonds (distance) C4'-P energy: -64.893 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -84.542 flat angles P-C4'-P energy: -49.247 tors. eta vs tors. theta energy: -53.984 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -926.870972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.870972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.433158 (E_RNA) where: Base-Base interactions energy: -600.503 where: short stacking energy: -263.017 Base-Backbone interact. energy: -1.157 local terms energy: -327.772854 where: bonds (distance) C4'-P energy: -66.509 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -86.987 flat angles P-C4'-P energy: -58.650 tors. eta vs tors. theta energy: -61.037 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1560.716844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.716844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.384921 (E_RNA) where: Base-Base interactions energy: -1078.655 where: short stacking energy: -437.067 Base-Backbone interact. energy: -0.822 local terms energy: -485.907415 where: bonds (distance) C4'-P energy: -84.894 bonds (distance) P-C4' energy: -89.306 flat angles C4'-P-C4' energy: -99.500 flat angles P-C4'-P energy: -65.877 tors. eta vs tors. theta energy: -146.330 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: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1529.327093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.327093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.604336 (E_RNA) where: Base-Base interactions energy: -1058.556 where: short stacking energy: -444.203 Base-Backbone interact. energy: -2.052 local terms energy: -478.996338 where: bonds (distance) C4'-P energy: -87.827 bonds (distance) P-C4' energy: -89.004 flat angles C4'-P-C4' energy: -90.987 flat angles P-C4'-P energy: -69.595 tors. eta vs tors. theta energy: -141.583 Dist. restrs. and SS energy: 10.277 (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: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1423.840304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.840304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.354647 (E_RNA) where: Base-Base interactions energy: -1009.036 where: short stacking energy: -408.547 Base-Backbone interact. energy: -1.652 local terms energy: -419.666560 where: bonds (distance) C4'-P energy: -76.354 bonds (distance) P-C4' energy: -69.963 flat angles C4'-P-C4' energy: -87.148 flat angles P-C4'-P energy: -64.575 tors. eta vs tors. theta energy: -121.627 Dist. restrs. and SS energy: 6.514 (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: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1289.893111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.893111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.198309 (E_RNA) where: Base-Base interactions energy: -897.882 where: short stacking energy: -364.602 Base-Backbone interact. energy: -2.758 local terms energy: -392.558524 where: bonds (distance) C4'-P energy: -78.656 bonds (distance) P-C4' energy: -69.223 flat angles C4'-P-C4' energy: -92.570 flat angles P-C4'-P energy: -48.759 tors. eta vs tors. theta energy: -103.351 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1180.223805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.223805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.504031 (E_RNA) where: Base-Base interactions energy: -771.214 where: short stacking energy: -355.586 Base-Backbone interact. energy: -1.574 local terms energy: -409.715624 where: bonds (distance) C4'-P energy: -72.392 bonds (distance) P-C4' energy: -78.087 flat angles C4'-P-C4' energy: -95.452 flat angles P-C4'-P energy: -50.808 tors. eta vs tors. theta energy: -112.977 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1033.452866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.452866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.682361 (E_RNA) where: Base-Base interactions energy: -654.768 where: short stacking energy: -310.889 Base-Backbone interact. energy: -1.228 local terms energy: -379.686894 where: bonds (distance) C4'-P energy: -84.617 bonds (distance) P-C4' energy: -70.205 flat angles C4'-P-C4' energy: -72.429 flat angles P-C4'-P energy: -50.403 tors. eta vs tors. theta energy: -102.034 Dist. restrs. and SS energy: 2.229 (S_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: 344 Temperature: 1.200000 Total energy: -1035.720626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.720626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.955768 (E_RNA) where: Base-Base interactions energy: -699.384 where: short stacking energy: -312.362 Base-Backbone interact. energy: -1.311 local terms energy: -340.260522 where: bonds (distance) C4'-P energy: -68.914 bonds (distance) P-C4' energy: -66.258 flat angles C4'-P-C4' energy: -78.133 flat angles P-C4'-P energy: -51.628 tors. eta vs tors. theta energy: -75.328 Dist. restrs. and SS energy: 5.235 (S_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: 344 Temperature: 1.250000 Total energy: -978.162315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.162315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.121680 (E_RNA) where: Base-Base interactions energy: -632.002 where: short stacking energy: -275.320 Base-Backbone interact. energy: -1.117 local terms energy: -346.002831 where: bonds (distance) C4'-P energy: -66.859 bonds (distance) P-C4' energy: -69.560 flat angles C4'-P-C4' energy: -74.346 flat angles P-C4'-P energy: -55.334 tors. eta vs tors. theta energy: -79.904 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -940.880617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.880617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.945707 (E_RNA) where: Base-Base interactions energy: -616.109 where: short stacking energy: -268.029 Base-Backbone interact. energy: -2.548 local terms energy: -324.288825 where: bonds (distance) C4'-P energy: -54.607 bonds (distance) P-C4' energy: -74.051 flat angles C4'-P-C4' energy: -77.430 flat angles P-C4'-P energy: -49.574 tors. eta vs tors. theta energy: -68.627 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: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -929.068500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.068500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.850560 (E_RNA) where: Base-Base interactions energy: -613.709 where: short stacking energy: -278.187 Base-Backbone interact. energy: 1.103 local terms energy: -319.244360 where: bonds (distance) C4'-P energy: -56.639 bonds (distance) P-C4' energy: -75.604 flat angles C4'-P-C4' energy: -77.239 flat angles P-C4'-P energy: -49.535 tors. eta vs tors. theta energy: -60.227 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1575.910729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.910729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.390715 (E_RNA) where: Base-Base interactions energy: -1098.157 where: short stacking energy: -451.466 Base-Backbone interact. energy: -1.115 local terms energy: -485.118409 where: bonds (distance) C4'-P energy: -85.548 bonds (distance) P-C4' energy: -80.412 flat angles C4'-P-C4' energy: -105.970 flat angles P-C4'-P energy: -68.207 tors. eta vs tors. theta energy: -144.981 Dist. restrs. and SS energy: 8.480 (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: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1520.814989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.814989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.787740 (E_RNA) where: Base-Base interactions energy: -1070.385 where: short stacking energy: -443.554 Base-Backbone interact. energy: -0.658 local terms energy: -459.745061 where: bonds (distance) C4'-P energy: -78.304 bonds (distance) P-C4' energy: -81.712 flat angles C4'-P-C4' energy: -101.663 flat angles P-C4'-P energy: -62.613 tors. eta vs tors. theta energy: -135.454 Dist. restrs. and SS energy: 9.973 (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: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1413.771027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.771027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.285665 (E_RNA) where: Base-Base interactions energy: -969.376 where: short stacking energy: -407.212 Base-Backbone interact. energy: -1.991 local terms energy: -447.917723 where: bonds (distance) C4'-P energy: -82.718 bonds (distance) P-C4' energy: -86.055 flat angles C4'-P-C4' energy: -83.951 flat angles P-C4'-P energy: -65.126 tors. eta vs tors. theta energy: -130.068 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1299.281647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.281647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.042659 (E_RNA) where: Base-Base interactions energy: -879.097 where: short stacking energy: -362.965 Base-Backbone interact. energy: -2.134 local terms energy: -418.812279 where: bonds (distance) C4'-P energy: -67.367 bonds (distance) P-C4' energy: -84.606 flat angles C4'-P-C4' energy: -88.961 flat angles P-C4'-P energy: -64.114 tors. eta vs tors. theta energy: -113.764 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: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1155.348999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.348999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.882128 (E_RNA) where: Base-Base interactions energy: -760.454 where: short stacking energy: -336.297 Base-Backbone interact. energy: -1.857 local terms energy: -394.571720 where: bonds (distance) C4'-P energy: -68.918 bonds (distance) P-C4' energy: -80.723 flat angles C4'-P-C4' energy: -88.468 flat angles P-C4'-P energy: -56.761 tors. eta vs tors. theta energy: -99.702 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: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1083.432258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.432258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.393847 (E_RNA) where: Base-Base interactions energy: -699.203 where: short stacking energy: -310.500 Base-Backbone interact. energy: -2.277 local terms energy: -386.913863 where: bonds (distance) C4'-P energy: -62.755 bonds (distance) P-C4' energy: -87.117 flat angles C4'-P-C4' energy: -85.254 flat angles P-C4'-P energy: -67.302 tors. eta vs tors. theta energy: -84.486 Dist. restrs. and SS energy: 4.962 (S_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: 345 Temperature: 1.200000 Total energy: -1026.034664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.034664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.385636 (E_RNA) where: Base-Base interactions energy: -665.416 where: short stacking energy: -306.705 Base-Backbone interact. energy: -1.097 local terms energy: -362.872394 where: bonds (distance) C4'-P energy: -69.157 bonds (distance) P-C4' energy: -65.316 flat angles C4'-P-C4' energy: -91.489 flat angles P-C4'-P energy: -58.604 tors. eta vs tors. theta energy: -78.307 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -964.041799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.041799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.404831 (E_RNA) where: Base-Base interactions energy: -641.789 where: short stacking energy: -283.770 Base-Backbone interact. energy: 2.196 local terms energy: -325.811365 where: bonds (distance) C4'-P energy: -60.786 bonds (distance) P-C4' energy: -66.765 flat angles C4'-P-C4' energy: -73.517 flat angles P-C4'-P energy: -47.697 tors. eta vs tors. theta energy: -77.046 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: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -926.840304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.840304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.274436 (E_RNA) where: Base-Base interactions energy: -603.114 where: short stacking energy: -251.306 Base-Backbone interact. energy: 0.065 local terms energy: -325.225228 where: bonds (distance) C4'-P energy: -64.733 bonds (distance) P-C4' energy: -76.797 flat angles C4'-P-C4' energy: -73.105 flat angles P-C4'-P energy: -44.576 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -890.420107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.420107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.557326 (E_RNA) where: Base-Base interactions energy: -575.202 where: short stacking energy: -255.681 Base-Backbone interact. energy: 0.376 local terms energy: -318.730745 where: bonds (distance) C4'-P energy: -76.944 bonds (distance) P-C4' energy: -62.670 flat angles C4'-P-C4' energy: -79.095 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -75.904 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1564.871993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.871993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.858935 (E_RNA) where: Base-Base interactions energy: -1084.765 where: short stacking energy: -464.198 Base-Backbone interact. energy: 3.061 local terms energy: -488.154886 where: bonds (distance) C4'-P energy: -87.890 bonds (distance) P-C4' energy: -88.844 flat angles C4'-P-C4' energy: -96.443 flat angles P-C4'-P energy: -69.734 tors. eta vs tors. theta energy: -145.243 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1506.452350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.452350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.960369 (E_RNA) where: Base-Base interactions energy: -1045.049 where: short stacking energy: -443.165 Base-Backbone interact. energy: -1.288 local terms energy: -468.623244 where: bonds (distance) C4'-P energy: -82.754 bonds (distance) P-C4' energy: -86.950 flat angles C4'-P-C4' energy: -100.907 flat angles P-C4'-P energy: -63.040 tors. eta vs tors. theta energy: -134.973 Dist. restrs. and SS energy: 8.508 (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: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1424.211947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.211947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.871390 (E_RNA) where: Base-Base interactions energy: -982.751 where: short stacking energy: -422.752 Base-Backbone interact. energy: -1.575 local terms energy: -446.544778 where: bonds (distance) C4'-P energy: -81.412 bonds (distance) P-C4' energy: -88.392 flat angles C4'-P-C4' energy: -92.300 flat angles P-C4'-P energy: -54.922 tors. eta vs tors. theta energy: -129.519 Dist. restrs. and SS energy: 6.659 (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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1295.942372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.942372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.655837 (E_RNA) where: Base-Base interactions energy: -880.359 where: short stacking energy: -367.949 Base-Backbone interact. energy: -2.015 local terms energy: -415.281463 where: bonds (distance) C4'-P energy: -80.631 bonds (distance) P-C4' energy: -73.153 flat angles C4'-P-C4' energy: -92.050 flat angles P-C4'-P energy: -60.927 tors. eta vs tors. theta energy: -108.522 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1165.481391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.481391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.243857 (E_RNA) where: Base-Base interactions energy: -771.110 where: short stacking energy: -348.807 Base-Backbone interact. energy: -1.339 local terms energy: -393.795243 where: bonds (distance) C4'-P energy: -66.131 bonds (distance) P-C4' energy: -82.584 flat angles C4'-P-C4' energy: -92.161 flat angles P-C4'-P energy: -54.099 tors. eta vs tors. theta energy: -98.820 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: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1080.515353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.515353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.051322 (E_RNA) where: Base-Base interactions energy: -729.497 where: short stacking energy: -329.069 Base-Backbone interact. energy: 2.687 local terms energy: -359.241502 where: bonds (distance) C4'-P energy: -63.538 bonds (distance) P-C4' energy: -77.248 flat angles C4'-P-C4' energy: -82.577 flat angles P-C4'-P energy: -51.207 tors. eta vs tors. theta energy: -84.671 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1028.485186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.485186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.965514 (E_RNA) where: Base-Base interactions energy: -664.896 where: short stacking energy: -303.075 Base-Backbone interact. energy: -0.601 local terms energy: -365.468318 where: bonds (distance) C4'-P energy: -69.884 bonds (distance) P-C4' energy: -75.675 flat angles C4'-P-C4' energy: -82.158 flat angles P-C4'-P energy: -51.540 tors. eta vs tors. theta energy: -86.210 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: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -973.453060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.453060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.077571 (E_RNA) where: Base-Base interactions energy: -634.094 where: short stacking energy: -290.167 Base-Backbone interact. energy: -1.858 local terms energy: -339.125970 where: bonds (distance) C4'-P energy: -70.567 bonds (distance) P-C4' energy: -66.911 flat angles C4'-P-C4' energy: -80.220 flat angles P-C4'-P energy: -43.633 tors. eta vs tors. theta energy: -77.795 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: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -921.629338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.629338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.689411 (E_RNA) where: Base-Base interactions energy: -600.406 where: short stacking energy: -265.660 Base-Backbone interact. energy: -1.897 local terms energy: -322.385495 where: bonds (distance) C4'-P energy: -81.593 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -80.691 flat angles P-C4'-P energy: -52.770 tors. eta vs tors. theta energy: -53.587 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: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -898.580676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.580676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.908804 (E_RNA) where: Base-Base interactions energy: -574.503 where: short stacking energy: -253.383 Base-Backbone interact. energy: -0.900 local terms energy: -326.505666 where: bonds (distance) C4'-P energy: -73.802 bonds (distance) P-C4' energy: -67.776 flat angles C4'-P-C4' energy: -72.547 flat angles P-C4'-P energy: -54.827 tors. eta vs tors. theta energy: -57.552 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1544.286366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.286366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.169358 (E_RNA) where: Base-Base interactions energy: -1084.407 where: short stacking energy: -442.528 Base-Backbone interact. energy: -1.005 local terms energy: -466.758136 where: bonds (distance) C4'-P energy: -84.827 bonds (distance) P-C4' energy: -86.932 flat angles C4'-P-C4' energy: -97.189 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -140.918 Dist. restrs. and SS energy: 7.883 (S_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: 347 Temperature: 0.950000 Total energy: -1516.643653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.643653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.059017 (E_RNA) where: Base-Base interactions energy: -1047.886 where: short stacking energy: -444.188 Base-Backbone interact. energy: -1.082 local terms energy: -478.091605 where: bonds (distance) C4'-P energy: -83.877 bonds (distance) P-C4' energy: -89.083 flat angles C4'-P-C4' energy: -97.623 flat angles P-C4'-P energy: -65.134 tors. eta vs tors. theta energy: -142.376 Dist. restrs. and SS energy: 10.415 (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: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1407.213919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.213919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.506757 (E_RNA) where: Base-Base interactions energy: -960.866 where: short stacking energy: -406.227 Base-Backbone interact. energy: -1.785 local terms energy: -450.855238 where: bonds (distance) C4'-P energy: -80.677 bonds (distance) P-C4' energy: -84.300 flat angles C4'-P-C4' energy: -93.956 flat angles P-C4'-P energy: -62.316 tors. eta vs tors. theta energy: -129.606 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1320.068625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.068625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.439699 (E_RNA) where: Base-Base interactions energy: -889.689 where: short stacking energy: -384.013 Base-Backbone interact. energy: -1.797 local terms energy: -431.953760 where: bonds (distance) C4'-P energy: -82.447 bonds (distance) P-C4' energy: -88.019 flat angles C4'-P-C4' energy: -84.217 flat angles P-C4'-P energy: -63.432 tors. eta vs tors. theta energy: -113.839 Dist. restrs. and SS energy: 3.371 (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: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1232.048786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.048786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.031246 (E_RNA) where: Base-Base interactions energy: -822.802 where: short stacking energy: -375.291 Base-Backbone interact. energy: 0.094 local terms energy: -410.323030 where: bonds (distance) C4'-P energy: -76.827 bonds (distance) P-C4' energy: -70.020 flat angles C4'-P-C4' energy: -102.084 flat angles P-C4'-P energy: -50.582 tors. eta vs tors. theta energy: -110.811 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: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1073.578329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.578329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.552195 (E_RNA) where: Base-Base interactions energy: -712.999 where: short stacking energy: -315.181 Base-Backbone interact. energy: -0.747 local terms energy: -363.806467 where: bonds (distance) C4'-P energy: -64.030 bonds (distance) P-C4' energy: -76.356 flat angles C4'-P-C4' energy: -87.970 flat angles P-C4'-P energy: -53.245 tors. eta vs tors. theta energy: -82.205 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -994.391214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.391214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.290805 (E_RNA) where: Base-Base interactions energy: -627.307 where: short stacking energy: -278.040 Base-Backbone interact. energy: 1.385 local terms energy: -369.368772 where: bonds (distance) C4'-P energy: -75.409 bonds (distance) P-C4' energy: -83.971 flat angles C4'-P-C4' energy: -88.251 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -74.815 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: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1020.094811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.094811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.670667 (E_RNA) where: Base-Base interactions energy: -673.214 where: short stacking energy: -276.540 Base-Backbone interact. energy: -2.034 local terms energy: -348.422880 where: bonds (distance) C4'-P energy: -68.859 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -79.266 flat angles P-C4'-P energy: -57.690 tors. eta vs tors. theta energy: -82.056 Dist. restrs. and SS energy: 3.576 (S_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: 347 Temperature: 1.300000 Total energy: -1000.064638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.064638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.553446 (E_RNA) where: Base-Base interactions energy: -651.661 where: short stacking energy: -288.137 Base-Backbone interact. energy: -3.331 local terms energy: -346.561606 where: bonds (distance) C4'-P energy: -73.817 bonds (distance) P-C4' energy: -62.237 flat angles C4'-P-C4' energy: -85.813 flat angles P-C4'-P energy: -47.958 tors. eta vs tors. theta energy: -76.736 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -903.788818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.788818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.521710 (E_RNA) where: Base-Base interactions energy: -598.871 where: short stacking energy: -272.805 Base-Backbone interact. energy: 0.269 local terms energy: -306.920070 where: bonds (distance) C4'-P energy: -75.033 bonds (distance) P-C4' energy: -69.528 flat angles C4'-P-C4' energy: -68.751 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -63.706 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1563.306902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.306902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.490718 (E_RNA) where: Base-Base interactions energy: -1065.879 where: short stacking energy: -453.825 Base-Backbone interact. energy: -1.390 local terms energy: -500.220878 where: bonds (distance) C4'-P energy: -91.680 bonds (distance) P-C4' energy: -87.515 flat angles C4'-P-C4' energy: -104.320 flat angles P-C4'-P energy: -67.969 tors. eta vs tors. theta energy: -148.738 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1498.328951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.328951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.130598 (E_RNA) where: Base-Base interactions energy: -1031.459 where: short stacking energy: -435.810 Base-Backbone interact. energy: 0.125 local terms energy: -476.796604 where: bonds (distance) C4'-P energy: -88.339 bonds (distance) P-C4' energy: -75.656 flat angles C4'-P-C4' energy: -99.951 flat angles P-C4'-P energy: -70.997 tors. eta vs tors. theta energy: -141.853 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: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1404.432168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.432168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.506852 (E_RNA) where: Base-Base interactions energy: -967.999 where: short stacking energy: -405.761 Base-Backbone interact. energy: -0.254 local terms energy: -440.253912 where: bonds (distance) C4'-P energy: -77.204 bonds (distance) P-C4' energy: -83.485 flat angles C4'-P-C4' energy: -94.643 flat angles P-C4'-P energy: -58.954 tors. eta vs tors. theta energy: -125.969 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1316.329842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.329842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.340283 (E_RNA) where: Base-Base interactions energy: -891.151 where: short stacking energy: -383.292 Base-Backbone interact. energy: -2.188 local terms energy: -424.001407 where: bonds (distance) C4'-P energy: -73.616 bonds (distance) P-C4' energy: -74.285 flat angles C4'-P-C4' energy: -101.306 flat angles P-C4'-P energy: -54.132 tors. eta vs tors. theta energy: -120.662 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1167.001327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.001327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.869850 (E_RNA) where: Base-Base interactions energy: -786.340 where: short stacking energy: -360.948 Base-Backbone interact. energy: -1.362 local terms energy: -380.168060 where: bonds (distance) C4'-P energy: -74.507 bonds (distance) P-C4' energy: -73.899 flat angles C4'-P-C4' energy: -74.519 flat angles P-C4'-P energy: -53.375 tors. eta vs tors. theta energy: -103.869 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1066.716348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.716348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.895604 (E_RNA) where: Base-Base interactions energy: -695.021 where: short stacking energy: -308.059 Base-Backbone interact. energy: -0.857 local terms energy: -373.017538 where: bonds (distance) C4'-P energy: -69.814 bonds (distance) P-C4' energy: -73.992 flat angles C4'-P-C4' energy: -86.547 flat angles P-C4'-P energy: -53.690 tors. eta vs tors. theta energy: -88.975 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1005.892248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.892248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.637987 (E_RNA) where: Base-Base interactions energy: -647.610 where: short stacking energy: -293.942 Base-Backbone interact. energy: 3.837 local terms energy: -364.864766 where: bonds (distance) C4'-P energy: -85.186 bonds (distance) P-C4' energy: -70.652 flat angles C4'-P-C4' energy: -80.862 flat angles P-C4'-P energy: -43.427 tors. eta vs tors. theta energy: -84.738 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: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -977.826444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.826444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.702779 (E_RNA) where: Base-Base interactions energy: -639.036 where: short stacking energy: -267.098 Base-Backbone interact. energy: -2.712 local terms energy: -338.955150 where: bonds (distance) C4'-P energy: -71.284 bonds (distance) P-C4' energy: -72.011 flat angles C4'-P-C4' energy: -76.613 flat angles P-C4'-P energy: -48.831 tors. eta vs tors. theta energy: -70.217 Dist. restrs. and SS energy: 2.876 (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: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -962.021685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.021685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.354784 (E_RNA) where: Base-Base interactions energy: -638.901 where: short stacking energy: -277.744 Base-Backbone interact. energy: 1.964 local terms energy: -326.417738 where: bonds (distance) C4'-P energy: -58.897 bonds (distance) P-C4' energy: -65.820 flat angles C4'-P-C4' energy: -78.170 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -79.888 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: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -888.981658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.981658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.117449 (E_RNA) where: Base-Base interactions energy: -571.269 where: short stacking energy: -242.528 Base-Backbone interact. energy: 0.727 local terms energy: -319.575628 where: bonds (distance) C4'-P energy: -77.577 bonds (distance) P-C4' energy: -75.960 flat angles C4'-P-C4' energy: -71.744 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1531.757521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.757521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.637671 (E_RNA) where: Base-Base interactions energy: -1062.326 where: short stacking energy: -453.843 Base-Backbone interact. energy: -1.238 local terms energy: -471.073501 where: bonds (distance) C4'-P energy: -80.425 bonds (distance) P-C4' energy: -98.190 flat angles C4'-P-C4' energy: -95.342 flat angles P-C4'-P energy: -54.857 tors. eta vs tors. theta energy: -142.258 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1507.422323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.422323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.184655 (E_RNA) where: Base-Base interactions energy: -1040.907 where: short stacking energy: -448.568 Base-Backbone interact. energy: -2.107 local terms energy: -474.170892 where: bonds (distance) C4'-P energy: -85.493 bonds (distance) P-C4' energy: -86.710 flat angles C4'-P-C4' energy: -96.218 flat angles P-C4'-P energy: -65.562 tors. eta vs tors. theta energy: -140.188 Dist. restrs. and SS energy: 9.762 (S_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: 349 Temperature: 1.000000 Total energy: -1426.721904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.721904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.550664 (E_RNA) where: Base-Base interactions energy: -992.119 where: short stacking energy: -403.639 Base-Backbone interact. energy: -0.920 local terms energy: -439.511090 where: bonds (distance) C4'-P energy: -85.465 bonds (distance) P-C4' energy: -77.306 flat angles C4'-P-C4' energy: -84.991 flat angles P-C4'-P energy: -63.277 tors. eta vs tors. theta energy: -128.473 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1335.452504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.452504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.929026 (E_RNA) where: Base-Base interactions energy: -915.973 where: short stacking energy: -399.751 Base-Backbone interact. energy: 0.439 local terms energy: -420.394548 where: bonds (distance) C4'-P energy: -89.566 bonds (distance) P-C4' energy: -73.085 flat angles C4'-P-C4' energy: -92.252 flat angles P-C4'-P energy: -55.958 tors. eta vs tors. theta energy: -109.533 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1160.524699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.524699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.359218 (E_RNA) where: Base-Base interactions energy: -744.548 where: short stacking energy: -327.899 Base-Backbone interact. energy: -1.336 local terms energy: -415.475301 where: bonds (distance) C4'-P energy: -69.986 bonds (distance) P-C4' energy: -84.894 flat angles C4'-P-C4' energy: -93.212 flat angles P-C4'-P energy: -57.424 tors. eta vs tors. theta energy: -109.959 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: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1088.956595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.956595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.376812 (E_RNA) where: Base-Base interactions energy: -703.678 where: short stacking energy: -300.580 Base-Backbone interact. energy: -0.143 local terms energy: -386.555878 where: bonds (distance) C4'-P energy: -77.197 bonds (distance) P-C4' energy: -91.719 flat angles C4'-P-C4' energy: -76.154 flat angles P-C4'-P energy: -52.263 tors. eta vs tors. theta energy: -89.223 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -996.044417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.044417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.282175 (E_RNA) where: Base-Base interactions energy: -640.112 where: short stacking energy: -276.857 Base-Backbone interact. energy: -1.075 local terms energy: -360.095052 where: bonds (distance) C4'-P energy: -81.711 bonds (distance) P-C4' energy: -74.799 flat angles C4'-P-C4' energy: -79.650 flat angles P-C4'-P energy: -46.540 tors. eta vs tors. theta energy: -77.395 Dist. restrs. and SS energy: 5.238 (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: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -978.536696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.536696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.210724 (E_RNA) where: Base-Base interactions energy: -660.918 where: short stacking energy: -292.187 Base-Backbone interact. energy: 1.443 local terms energy: -321.735218 where: bonds (distance) C4'-P energy: -71.649 bonds (distance) P-C4' energy: -71.008 flat angles C4'-P-C4' energy: -65.635 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -69.323 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -962.624721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.624721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.290196 (E_RNA) where: Base-Base interactions energy: -631.698 where: short stacking energy: -273.717 Base-Backbone interact. energy: 5.447 local terms energy: -342.039152 where: bonds (distance) C4'-P energy: -68.148 bonds (distance) P-C4' energy: -79.367 flat angles C4'-P-C4' energy: -76.549 flat angles P-C4'-P energy: -43.694 tors. eta vs tors. theta energy: -74.281 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -924.426465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.426465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.347736 (E_RNA) where: Base-Base interactions energy: -607.999 where: short stacking energy: -255.984 Base-Backbone interact. energy: 6.204 local terms energy: -323.552613 where: bonds (distance) C4'-P energy: -67.342 bonds (distance) P-C4' energy: -62.402 flat angles C4'-P-C4' energy: -81.922 flat angles P-C4'-P energy: -46.907 tors. eta vs tors. theta energy: -64.980 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: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1567.311656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.311656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.990628 (E_RNA) where: Base-Base interactions energy: -1094.752 where: short stacking energy: -454.649 Base-Backbone interact. energy: -0.518 local terms energy: -475.721186 where: bonds (distance) C4'-P energy: -83.129 bonds (distance) P-C4' energy: -77.893 flat angles C4'-P-C4' energy: -102.539 flat angles P-C4'-P energy: -67.061 tors. eta vs tors. theta energy: -145.099 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1483.065541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.065541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.649294 (E_RNA) where: Base-Base interactions energy: -1011.068 where: short stacking energy: -428.899 Base-Backbone interact. energy: -1.249 local terms energy: -478.332217 where: bonds (distance) C4'-P energy: -94.812 bonds (distance) P-C4' energy: -85.475 flat angles C4'-P-C4' energy: -95.492 flat angles P-C4'-P energy: -65.997 tors. eta vs tors. theta energy: -136.557 Dist. restrs. and SS energy: 7.584 (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: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1420.954558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.954558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.961343 (E_RNA) where: Base-Base interactions energy: -981.517 where: short stacking energy: -397.697 Base-Backbone interact. energy: -0.060 local terms energy: -441.384516 where: bonds (distance) C4'-P energy: -74.539 bonds (distance) P-C4' energy: -74.710 flat angles C4'-P-C4' energy: -94.112 flat angles P-C4'-P energy: -65.534 tors. eta vs tors. theta energy: -132.489 Dist. restrs. and SS energy: 2.007 (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: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1323.114109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.114109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.667181 (E_RNA) where: Base-Base interactions energy: -905.022 where: short stacking energy: -380.391 Base-Backbone interact. energy: -2.774 local terms energy: -415.870889 where: bonds (distance) C4'-P energy: -69.854 bonds (distance) P-C4' energy: -92.769 flat angles C4'-P-C4' energy: -76.956 flat angles P-C4'-P energy: -54.492 tors. eta vs tors. theta energy: -121.800 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: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1178.211282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.211282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.142827 (E_RNA) where: Base-Base interactions energy: -820.221 where: short stacking energy: -367.865 Base-Backbone interact. energy: 0.236 local terms energy: -359.157239 where: bonds (distance) C4'-P energy: -61.660 bonds (distance) P-C4' energy: -68.955 flat angles C4'-P-C4' energy: -86.649 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -99.117 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: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1117.062112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.062112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.806162 (E_RNA) where: Base-Base interactions energy: -728.266 where: short stacking energy: -313.011 Base-Backbone interact. energy: 0.468 local terms energy: -392.008550 where: bonds (distance) C4'-P energy: -80.250 bonds (distance) P-C4' energy: -77.501 flat angles C4'-P-C4' energy: -80.210 flat angles P-C4'-P energy: -56.286 tors. eta vs tors. theta energy: -97.761 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1019.056788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.056788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.487918 (E_RNA) where: Base-Base interactions energy: -665.444 where: short stacking energy: -309.303 Base-Backbone interact. energy: -0.762 local terms energy: -355.282008 where: bonds (distance) C4'-P energy: -66.155 bonds (distance) P-C4' energy: -88.222 flat angles C4'-P-C4' energy: -71.882 flat angles P-C4'-P energy: -48.600 tors. eta vs tors. theta energy: -80.422 Dist. restrs. and SS energy: 2.431 (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: 350 Temperature: 1.250000 Total energy: -942.985492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.985492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.817979 (E_RNA) where: Base-Base interactions energy: -619.156 where: short stacking energy: -258.317 Base-Backbone interact. energy: -0.753 local terms energy: -327.909661 where: bonds (distance) C4'-P energy: -74.163 bonds (distance) P-C4' energy: -72.729 flat angles C4'-P-C4' energy: -65.763 flat angles P-C4'-P energy: -52.312 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -942.530808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.530808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.139726 (E_RNA) where: Base-Base interactions energy: -617.412 where: short stacking energy: -266.472 Base-Backbone interact. energy: 0.953 local terms energy: -330.680530 where: bonds (distance) C4'-P energy: -74.563 bonds (distance) P-C4' energy: -67.504 flat angles C4'-P-C4' energy: -74.593 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -74.468 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -901.087678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.087678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.484766 (E_RNA) where: Base-Base interactions energy: -608.353 where: short stacking energy: -257.595 Base-Backbone interact. energy: 3.805 local terms energy: -297.936683 where: bonds (distance) C4'-P energy: -57.202 bonds (distance) P-C4' energy: -71.835 flat angles C4'-P-C4' energy: -68.613 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -63.884 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1576.281603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.281603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.040498 (E_RNA) where: Base-Base interactions energy: -1076.318 where: short stacking energy: -476.650 Base-Backbone interact. energy: -0.924 local terms energy: -503.798619 where: bonds (distance) C4'-P energy: -89.086 bonds (distance) P-C4' energy: -86.250 flat angles C4'-P-C4' energy: -108.456 flat angles P-C4'-P energy: -66.890 tors. eta vs tors. theta energy: -153.117 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: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1459.917712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.917712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.345131 (E_RNA) where: Base-Base interactions energy: -985.070 where: short stacking energy: -406.016 Base-Backbone interact. energy: -2.808 local terms energy: -475.466970 where: bonds (distance) C4'-P energy: -81.211 bonds (distance) P-C4' energy: -98.930 flat angles C4'-P-C4' energy: -94.973 flat angles P-C4'-P energy: -65.334 tors. eta vs tors. theta energy: -135.019 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: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1436.107962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.107962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.844311 (E_RNA) where: Base-Base interactions energy: -980.519 where: short stacking energy: -427.488 Base-Backbone interact. energy: -0.391 local terms energy: -462.934329 where: bonds (distance) C4'-P energy: -77.535 bonds (distance) P-C4' energy: -91.984 flat angles C4'-P-C4' energy: -95.400 flat angles P-C4'-P energy: -63.604 tors. eta vs tors. theta energy: -134.411 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1382.284851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.284851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.999325 (E_RNA) where: Base-Base interactions energy: -929.789 where: short stacking energy: -392.303 Base-Backbone interact. energy: -1.729 local terms energy: -451.481620 where: bonds (distance) C4'-P energy: -87.887 bonds (distance) P-C4' energy: -79.892 flat angles C4'-P-C4' energy: -95.465 flat angles P-C4'-P energy: -58.999 tors. eta vs tors. theta energy: -129.238 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: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1127.569634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.569634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.907700 (E_RNA) where: Base-Base interactions energy: -726.207 where: short stacking energy: -321.817 Base-Backbone interact. energy: 0.094 local terms energy: -402.795364 where: bonds (distance) C4'-P energy: -69.717 bonds (distance) P-C4' energy: -77.885 flat angles C4'-P-C4' energy: -93.462 flat angles P-C4'-P energy: -68.093 tors. eta vs tors. theta energy: -93.639 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1112.918647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.918647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.405506 (E_RNA) where: Base-Base interactions energy: -744.253 where: short stacking energy: -326.373 Base-Backbone interact. energy: 3.060 local terms energy: -373.212092 where: bonds (distance) C4'-P energy: -74.371 bonds (distance) P-C4' energy: -78.427 flat angles C4'-P-C4' energy: -85.783 flat angles P-C4'-P energy: -49.099 tors. eta vs tors. theta energy: -85.531 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1001.947347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.947347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.125417 (E_RNA) where: Base-Base interactions energy: -656.305 where: short stacking energy: -299.043 Base-Backbone interact. energy: -3.055 local terms energy: -344.765455 where: bonds (distance) C4'-P energy: -73.633 bonds (distance) P-C4' energy: -67.908 flat angles C4'-P-C4' energy: -75.568 flat angles P-C4'-P energy: -50.803 tors. eta vs tors. theta energy: -76.853 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1002.702717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.702717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.753438 (E_RNA) where: Base-Base interactions energy: -646.273 where: short stacking energy: -283.149 Base-Backbone interact. energy: -0.324 local terms energy: -358.156492 where: bonds (distance) C4'-P energy: -58.750 bonds (distance) P-C4' energy: -80.348 flat angles C4'-P-C4' energy: -89.463 flat angles P-C4'-P energy: -53.110 tors. eta vs tors. theta energy: -76.486 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: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -941.528794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.528794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.613852 (E_RNA) where: Base-Base interactions energy: -619.568 where: short stacking energy: -270.445 Base-Backbone interact. energy: -1.725 local terms energy: -323.321270 where: bonds (distance) C4'-P energy: -70.597 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -72.046 flat angles P-C4'-P energy: -46.948 tors. eta vs tors. theta energy: -71.058 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -914.468754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.468754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.770369 (E_RNA) where: Base-Base interactions energy: -615.965 where: short stacking energy: -267.819 Base-Backbone interact. energy: -0.210 local terms energy: -298.595758 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -80.145 flat angles C4'-P-C4' energy: -72.331 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -57.396 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: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1541.131685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.131685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.852844 (E_RNA) where: Base-Base interactions energy: -1072.273 where: short stacking energy: -448.302 Base-Backbone interact. energy: -1.453 local terms energy: -472.127490 where: bonds (distance) C4'-P energy: -84.057 bonds (distance) P-C4' energy: -83.860 flat angles C4'-P-C4' energy: -92.379 flat angles P-C4'-P energy: -64.024 tors. eta vs tors. theta energy: -147.808 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1461.163995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.163995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.163606 (E_RNA) where: Base-Base interactions energy: -998.243 where: short stacking energy: -424.132 Base-Backbone interact. energy: -1.266 local terms energy: -467.655151 where: bonds (distance) C4'-P energy: -81.807 bonds (distance) P-C4' energy: -85.122 flat angles C4'-P-C4' energy: -98.884 flat angles P-C4'-P energy: -66.216 tors. eta vs tors. theta energy: -135.626 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1473.238284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.238284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.550195 (E_RNA) where: Base-Base interactions energy: -995.100 where: short stacking energy: -428.776 Base-Backbone interact. energy: -2.088 local terms energy: -479.361878 where: bonds (distance) C4'-P energy: -76.677 bonds (distance) P-C4' energy: -95.723 flat angles C4'-P-C4' energy: -94.074 flat angles P-C4'-P energy: -68.957 tors. eta vs tors. theta energy: -143.931 Dist. restrs. and SS energy: 3.312 (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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1356.471632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.471632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.465936 (E_RNA) where: Base-Base interactions energy: -934.215 where: short stacking energy: -410.570 Base-Backbone interact. energy: -2.700 local terms energy: -420.551372 where: bonds (distance) C4'-P energy: -73.521 bonds (distance) P-C4' energy: -75.763 flat angles C4'-P-C4' energy: -85.041 flat angles P-C4'-P energy: -66.006 tors. eta vs tors. theta energy: -120.221 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: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1117.445881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.445881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.274216 (E_RNA) where: Base-Base interactions energy: -723.446 where: short stacking energy: -335.251 Base-Backbone interact. energy: -1.467 local terms energy: -393.361270 where: bonds (distance) C4'-P energy: -81.063 bonds (distance) P-C4' energy: -88.394 flat angles C4'-P-C4' energy: -84.437 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -98.069 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1115.125413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.125413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.504858 (E_RNA) where: Base-Base interactions energy: -717.246 where: short stacking energy: -325.123 Base-Backbone interact. energy: -2.587 local terms energy: -399.671912 where: bonds (distance) C4'-P energy: -72.841 bonds (distance) P-C4' energy: -81.481 flat angles C4'-P-C4' energy: -88.202 flat angles P-C4'-P energy: -53.437 tors. eta vs tors. theta energy: -103.712 Dist. restrs. and SS energy: 4.379 (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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1009.876104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.876104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.823910 (E_RNA) where: Base-Base interactions energy: -647.735 where: short stacking energy: -282.715 Base-Backbone interact. energy: -0.495 local terms energy: -364.593141 where: bonds (distance) C4'-P energy: -58.322 bonds (distance) P-C4' energy: -83.725 flat angles C4'-P-C4' energy: -92.562 flat angles P-C4'-P energy: -59.946 tors. eta vs tors. theta energy: -70.038 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: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -957.416407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.416407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.704873 (E_RNA) where: Base-Base interactions energy: -609.360 where: short stacking energy: -259.691 Base-Backbone interact. energy: -2.509 local terms energy: -346.835861 where: bonds (distance) C4'-P energy: -77.715 bonds (distance) P-C4' energy: -78.642 flat angles C4'-P-C4' energy: -75.423 flat angles P-C4'-P energy: -45.001 tors. eta vs tors. theta energy: -70.055 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -943.250671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.250671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.102712 (E_RNA) where: Base-Base interactions energy: -593.845 where: short stacking energy: -257.879 Base-Backbone interact. energy: -2.114 local terms energy: -351.143085 where: bonds (distance) C4'-P energy: -75.536 bonds (distance) P-C4' energy: -73.394 flat angles C4'-P-C4' energy: -74.378 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -85.223 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -939.397295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.397295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.940026 (E_RNA) where: Base-Base interactions energy: -616.019 where: short stacking energy: -280.405 Base-Backbone interact. energy: -1.019 local terms energy: -323.902720 where: bonds (distance) C4'-P energy: -68.699 bonds (distance) P-C4' energy: -62.264 flat angles C4'-P-C4' energy: -68.683 flat angles P-C4'-P energy: -49.065 tors. eta vs tors. theta energy: -75.191 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: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1540.867878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.867878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.288194 (E_RNA) where: Base-Base interactions energy: -1079.132 where: short stacking energy: -429.713 Base-Backbone interact. energy: 0.922 local terms energy: -466.078057 where: bonds (distance) C4'-P energy: -83.544 bonds (distance) P-C4' energy: -71.193 flat angles C4'-P-C4' energy: -98.072 flat angles P-C4'-P energy: -71.089 tors. eta vs tors. theta energy: -142.181 Dist. restrs. and SS energy: 3.420 (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: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1492.200792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.200792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.864597 (E_RNA) where: Base-Base interactions energy: -1043.216 where: short stacking energy: -459.952 Base-Backbone interact. energy: -0.497 local terms energy: -454.150959 where: bonds (distance) C4'-P energy: -84.505 bonds (distance) P-C4' energy: -73.367 flat angles C4'-P-C4' energy: -96.013 flat angles P-C4'-P energy: -58.333 tors. eta vs tors. theta energy: -141.933 Dist. restrs. and SS energy: 5.664 (S_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: 353 Temperature: 1.000000 Total energy: -1417.211665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.211665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.636699 (E_RNA) where: Base-Base interactions energy: -983.690 where: short stacking energy: -413.510 Base-Backbone interact. energy: 1.089 local terms energy: -437.035465 where: bonds (distance) C4'-P energy: -76.479 bonds (distance) P-C4' energy: -74.333 flat angles C4'-P-C4' energy: -84.859 flat angles P-C4'-P energy: -65.804 tors. eta vs tors. theta energy: -135.561 Dist. restrs. and SS energy: 2.425 (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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1338.029356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.029356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.232055 (E_RNA) where: Base-Base interactions energy: -932.061 where: short stacking energy: -385.186 Base-Backbone interact. energy: -1.401 local terms energy: -405.769864 where: bonds (distance) C4'-P energy: -67.905 bonds (distance) P-C4' energy: -93.139 flat angles C4'-P-C4' energy: -88.352 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -113.593 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1194.244071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.244071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.819013 (E_RNA) where: Base-Base interactions energy: -799.161 where: short stacking energy: -345.551 Base-Backbone interact. energy: 2.683 local terms energy: -399.341357 where: bonds (distance) C4'-P energy: -75.612 bonds (distance) P-C4' energy: -78.289 flat angles C4'-P-C4' energy: -89.904 flat angles P-C4'-P energy: -59.630 tors. eta vs tors. theta energy: -95.907 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: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1071.834200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.834200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.255682 (E_RNA) where: Base-Base interactions energy: -707.280 where: short stacking energy: -314.860 Base-Backbone interact. energy: -1.743 local terms energy: -366.232759 where: bonds (distance) C4'-P energy: -61.791 bonds (distance) P-C4' energy: -83.198 flat angles C4'-P-C4' energy: -91.047 flat angles P-C4'-P energy: -48.611 tors. eta vs tors. theta energy: -81.586 Dist. restrs. and SS energy: 3.421 (S_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: 353 Temperature: 1.200000 Total energy: -1026.432517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.432517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.538865 (E_RNA) where: Base-Base interactions energy: -667.888 where: short stacking energy: -317.958 Base-Backbone interact. energy: -1.286 local terms energy: -359.364230 where: bonds (distance) C4'-P energy: -69.078 bonds (distance) P-C4' energy: -81.086 flat angles C4'-P-C4' energy: -75.079 flat angles P-C4'-P energy: -53.134 tors. eta vs tors. theta energy: -80.988 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: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -975.036978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.036978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.107697 (E_RNA) where: Base-Base interactions energy: -647.771 where: short stacking energy: -278.233 Base-Backbone interact. energy: 1.674 local terms energy: -331.010511 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -72.640 flat angles C4'-P-C4' energy: -78.556 flat angles P-C4'-P energy: -49.168 tors. eta vs tors. theta energy: -76.196 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: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -934.144873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.144873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.346495 (E_RNA) where: Base-Base interactions energy: -614.138 where: short stacking energy: -275.523 Base-Backbone interact. energy: -0.805 local terms energy: -326.404293 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -84.918 flat angles C4'-P-C4' energy: -80.249 flat angles P-C4'-P energy: -47.452 tors. eta vs tors. theta energy: -70.006 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -919.912782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.912782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.190328 (E_RNA) where: Base-Base interactions energy: -629.459 where: short stacking energy: -275.360 Base-Backbone interact. energy: 3.551 local terms energy: -295.282574 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -63.893 flat angles C4'-P-C4' energy: -72.034 flat angles P-C4'-P energy: -44.251 tors. eta vs tors. theta energy: -66.956 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1561.800714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.800714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.778283 (E_RNA) where: Base-Base interactions energy: -1089.224 where: short stacking energy: -457.880 Base-Backbone interact. energy: -0.189 local terms energy: -475.364656 where: bonds (distance) C4'-P energy: -86.843 bonds (distance) P-C4' energy: -86.757 flat angles C4'-P-C4' energy: -97.749 flat angles P-C4'-P energy: -57.734 tors. eta vs tors. theta energy: -146.282 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: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1500.782277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.782277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.742882 (E_RNA) where: Base-Base interactions energy: -1030.888 where: short stacking energy: -439.727 Base-Backbone interact. energy: -0.806 local terms energy: -474.048147 where: bonds (distance) C4'-P energy: -81.277 bonds (distance) P-C4' energy: -88.434 flat angles C4'-P-C4' energy: -100.374 flat angles P-C4'-P energy: -62.240 tors. eta vs tors. theta energy: -141.724 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1433.312323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.312323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.985804 (E_RNA) where: Base-Base interactions energy: -976.414 where: short stacking energy: -422.867 Base-Backbone interact. energy: -1.677 local terms energy: -456.895359 where: bonds (distance) C4'-P energy: -91.224 bonds (distance) P-C4' energy: -73.479 flat angles C4'-P-C4' energy: -99.167 flat angles P-C4'-P energy: -58.201 tors. eta vs tors. theta energy: -134.825 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1375.778407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.778407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.377477 (E_RNA) where: Base-Base interactions energy: -940.568 where: short stacking energy: -399.584 Base-Backbone interact. energy: -2.982 local terms energy: -432.827498 where: bonds (distance) C4'-P energy: -81.212 bonds (distance) P-C4' energy: -84.796 flat angles C4'-P-C4' energy: -87.438 flat angles P-C4'-P energy: -59.126 tors. eta vs tors. theta energy: -120.255 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: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1185.125444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.125444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.455843 (E_RNA) where: Base-Base interactions energy: -785.675 where: short stacking energy: -347.024 Base-Backbone interact. energy: -0.698 local terms energy: -400.082973 where: bonds (distance) C4'-P energy: -87.716 bonds (distance) P-C4' energy: -74.690 flat angles C4'-P-C4' energy: -86.370 flat angles P-C4'-P energy: -55.413 tors. eta vs tors. theta energy: -95.894 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: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1155.713117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.713117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.620856 (E_RNA) where: Base-Base interactions energy: -774.133 where: short stacking energy: -333.129 Base-Backbone interact. energy: -0.767 local terms energy: -382.720943 where: bonds (distance) C4'-P energy: -80.147 bonds (distance) P-C4' energy: -78.534 flat angles C4'-P-C4' energy: -95.718 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -87.515 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1034.672295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.672295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.596463 (E_RNA) where: Base-Base interactions energy: -656.980 where: short stacking energy: -280.860 Base-Backbone interact. energy: -1.773 local terms energy: -377.843422 where: bonds (distance) C4'-P energy: -61.416 bonds (distance) P-C4' energy: -81.796 flat angles C4'-P-C4' energy: -88.407 flat angles P-C4'-P energy: -61.142 tors. eta vs tors. theta energy: -85.084 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1002.591907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.591907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.094167 (E_RNA) where: Base-Base interactions energy: -650.205 where: short stacking energy: -278.647 Base-Backbone interact. energy: 5.313 local terms energy: -359.202013 where: bonds (distance) C4'-P energy: -60.227 bonds (distance) P-C4' energy: -72.351 flat angles C4'-P-C4' energy: -72.721 flat angles P-C4'-P energy: -67.566 tors. eta vs tors. theta energy: -86.337 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -927.100454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.100454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.147626 (E_RNA) where: Base-Base interactions energy: -578.575 where: short stacking energy: -244.148 Base-Backbone interact. energy: -0.611 local terms energy: -349.962174 where: bonds (distance) C4'-P energy: -69.834 bonds (distance) P-C4' energy: -72.828 flat angles C4'-P-C4' energy: -87.389 flat angles P-C4'-P energy: -49.410 tors. eta vs tors. theta energy: -70.500 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: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -903.469922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.469922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.926030 (E_RNA) where: Base-Base interactions energy: -581.725 where: short stacking energy: -253.065 Base-Backbone interact. energy: -3.287 local terms energy: -321.913932 where: bonds (distance) C4'-P energy: -79.282 bonds (distance) P-C4' energy: -74.591 flat angles C4'-P-C4' energy: -74.761 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -55.564 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: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1564.122120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.122120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.758870 (E_RNA) where: Base-Base interactions energy: -1088.519 where: short stacking energy: -445.387 Base-Backbone interact. energy: -0.497 local terms energy: -477.743694 where: bonds (distance) C4'-P energy: -83.721 bonds (distance) P-C4' energy: -91.953 flat angles C4'-P-C4' energy: -99.432 flat angles P-C4'-P energy: -71.426 tors. eta vs tors. theta energy: -131.211 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1498.337409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.337409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.174840 (E_RNA) where: Base-Base interactions energy: -1034.795 where: short stacking energy: -450.308 Base-Backbone interact. energy: -1.363 local terms energy: -467.016230 where: bonds (distance) C4'-P energy: -78.137 bonds (distance) P-C4' energy: -80.587 flat angles C4'-P-C4' energy: -99.388 flat angles P-C4'-P energy: -66.706 tors. eta vs tors. theta energy: -142.198 Dist. restrs. and SS energy: 4.837 (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: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1416.667527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.667527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.398645 (E_RNA) where: Base-Base interactions energy: -968.784 where: short stacking energy: -415.486 Base-Backbone interact. energy: -0.591 local terms energy: -450.023363 where: bonds (distance) C4'-P energy: -87.489 bonds (distance) P-C4' energy: -81.532 flat angles C4'-P-C4' energy: -90.426 flat angles P-C4'-P energy: -63.606 tors. eta vs tors. theta energy: -126.970 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1372.845648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.845648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.174732 (E_RNA) where: Base-Base interactions energy: -943.952 where: short stacking energy: -390.490 Base-Backbone interact. energy: -2.040 local terms energy: -427.183192 where: bonds (distance) C4'-P energy: -88.691 bonds (distance) P-C4' energy: -80.838 flat angles C4'-P-C4' energy: -84.049 flat angles P-C4'-P energy: -58.692 tors. eta vs tors. theta energy: -114.913 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: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1152.709327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.709327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.261322 (E_RNA) where: Base-Base interactions energy: -767.316 where: short stacking energy: -333.706 Base-Backbone interact. energy: 0.070 local terms energy: -387.015683 where: bonds (distance) C4'-P energy: -86.269 bonds (distance) P-C4' energy: -66.803 flat angles C4'-P-C4' energy: -92.189 flat angles P-C4'-P energy: -52.275 tors. eta vs tors. theta energy: -89.480 Dist. restrs. and SS energy: 1.552 (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: 355 Temperature: 1.150000 Total energy: -1084.447894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.447894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.704202 (E_RNA) where: Base-Base interactions energy: -720.256 where: short stacking energy: -324.072 Base-Backbone interact. energy: 0.573 local terms energy: -368.021142 where: bonds (distance) C4'-P energy: -69.059 bonds (distance) P-C4' energy: -73.580 flat angles C4'-P-C4' energy: -86.666 flat angles P-C4'-P energy: -51.552 tors. eta vs tors. theta energy: -87.165 Dist. restrs. and SS energy: 3.256 (S_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: 355 Temperature: 1.200000 Total energy: -987.015846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.015846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.037190 (E_RNA) where: Base-Base interactions energy: -629.618 where: short stacking energy: -284.937 Base-Backbone interact. energy: -2.426 local terms energy: -359.993289 where: bonds (distance) C4'-P energy: -78.595 bonds (distance) P-C4' energy: -73.863 flat angles C4'-P-C4' energy: -84.938 flat angles P-C4'-P energy: -54.354 tors. eta vs tors. theta energy: -68.242 Dist. restrs. and SS energy: 5.021 (S_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: 355 Temperature: 1.250000 Total energy: -986.655982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.655982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.603699 (E_RNA) where: Base-Base interactions energy: -642.028 where: short stacking energy: -283.775 Base-Backbone interact. energy: 2.776 local terms energy: -352.351891 where: bonds (distance) C4'-P energy: -77.594 bonds (distance) P-C4' energy: -68.864 flat angles C4'-P-C4' energy: -89.295 flat angles P-C4'-P energy: -51.717 tors. eta vs tors. theta energy: -64.883 Dist. restrs. and SS energy: 4.948 (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: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -937.166740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.166740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.785469 (E_RNA) where: Base-Base interactions energy: -618.037 where: short stacking energy: -274.163 Base-Backbone interact. energy: -1.168 local terms energy: -320.579884 where: bonds (distance) C4'-P energy: -70.774 bonds (distance) P-C4' energy: -64.437 flat angles C4'-P-C4' energy: -75.638 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -72.765 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -855.356031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.356031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.106303 (E_RNA) where: Base-Base interactions energy: -548.689 where: short stacking energy: -222.828 Base-Backbone interact. energy: -1.415 local terms energy: -310.002525 where: bonds (distance) C4'-P energy: -64.315 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -71.242 flat angles P-C4'-P energy: -56.526 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1560.664706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.664706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.194153 (E_RNA) where: Base-Base interactions energy: -1069.073 where: short stacking energy: -435.782 Base-Backbone interact. energy: -2.650 local terms energy: -492.471613 where: bonds (distance) C4'-P energy: -91.528 bonds (distance) P-C4' energy: -88.577 flat angles C4'-P-C4' energy: -109.223 flat angles P-C4'-P energy: -64.162 tors. eta vs tors. theta energy: -138.982 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1492.699232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.699232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.508659 (E_RNA) where: Base-Base interactions energy: -1033.027 where: short stacking energy: -436.187 Base-Backbone interact. energy: 0.699 local terms energy: -466.180493 where: bonds (distance) C4'-P energy: -87.304 bonds (distance) P-C4' energy: -74.216 flat angles C4'-P-C4' energy: -102.361 flat angles P-C4'-P energy: -56.176 tors. eta vs tors. theta energy: -146.125 Dist. restrs. and SS energy: 5.809 (S_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: 356 Temperature: 1.000000 Total energy: -1437.389650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.389650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.138970 (E_RNA) where: Base-Base interactions energy: -984.219 where: short stacking energy: -416.728 Base-Backbone interact. energy: 4.232 local terms energy: -460.151779 where: bonds (distance) C4'-P energy: -85.868 bonds (distance) P-C4' energy: -87.189 flat angles C4'-P-C4' energy: -97.400 flat angles P-C4'-P energy: -68.471 tors. eta vs tors. theta energy: -121.224 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1374.729717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.729717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.006535 (E_RNA) where: Base-Base interactions energy: -939.318 where: short stacking energy: -414.668 Base-Backbone interact. energy: -1.665 local terms energy: -434.024210 where: bonds (distance) C4'-P energy: -76.633 bonds (distance) P-C4' energy: -85.846 flat angles C4'-P-C4' energy: -84.577 flat angles P-C4'-P energy: -64.776 tors. eta vs tors. theta energy: -122.191 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: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1122.808819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.808819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.679755 (E_RNA) where: Base-Base interactions energy: -736.833 where: short stacking energy: -323.967 Base-Backbone interact. energy: -2.174 local terms energy: -385.672009 where: bonds (distance) C4'-P energy: -77.851 bonds (distance) P-C4' energy: -88.500 flat angles C4'-P-C4' energy: -72.901 flat angles P-C4'-P energy: -56.657 tors. eta vs tors. theta energy: -89.763 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: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1077.688513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.688513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.771219 (E_RNA) where: Base-Base interactions energy: -709.413 where: short stacking energy: -312.671 Base-Backbone interact. energy: 0.063 local terms energy: -372.421098 where: bonds (distance) C4'-P energy: -72.206 bonds (distance) P-C4' energy: -76.241 flat angles C4'-P-C4' energy: -82.865 flat angles P-C4'-P energy: -58.119 tors. eta vs tors. theta energy: -82.990 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: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -986.762030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.762030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.341931 (E_RNA) where: Base-Base interactions energy: -639.586 where: short stacking energy: -281.151 Base-Backbone interact. energy: 0.640 local terms energy: -350.395847 where: bonds (distance) C4'-P energy: -61.156 bonds (distance) P-C4' energy: -91.642 flat angles C4'-P-C4' energy: -78.288 flat angles P-C4'-P energy: -51.944 tors. eta vs tors. theta energy: -67.366 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: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -983.383073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.383073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.531433 (E_RNA) where: Base-Base interactions energy: -631.781 where: short stacking energy: -266.351 Base-Backbone interact. energy: -1.050 local terms energy: -353.700105 where: bonds (distance) C4'-P energy: -81.178 bonds (distance) P-C4' energy: -76.677 flat angles C4'-P-C4' energy: -82.629 flat angles P-C4'-P energy: -52.020 tors. eta vs tors. theta energy: -61.197 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: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -950.319292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.319292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.582669 (E_RNA) where: Base-Base interactions energy: -615.536 where: short stacking energy: -262.349 Base-Backbone interact. energy: 1.279 local terms energy: -337.325583 where: bonds (distance) C4'-P energy: -70.863 bonds (distance) P-C4' energy: -78.463 flat angles C4'-P-C4' energy: -78.203 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -72.194 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: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -856.338072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.338072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.716910 (E_RNA) where: Base-Base interactions energy: -569.450 where: short stacking energy: -236.518 Base-Backbone interact. energy: -0.238 local terms energy: -289.029070 where: bonds (distance) C4'-P energy: -58.264 bonds (distance) P-C4' energy: -65.199 flat angles C4'-P-C4' energy: -70.243 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -56.860 Dist. restrs. and SS energy: 2.379 (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: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1582.297672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.297672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.125651 (E_RNA) where: Base-Base interactions energy: -1097.107 where: short stacking energy: -476.550 Base-Backbone interact. energy: -0.363 local terms energy: -487.655504 where: bonds (distance) C4'-P energy: -81.863 bonds (distance) P-C4' energy: -95.642 flat angles C4'-P-C4' energy: -96.388 flat angles P-C4'-P energy: -69.703 tors. eta vs tors. theta energy: -144.060 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: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1487.026045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.026045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.047293 (E_RNA) where: Base-Base interactions energy: -1030.450 where: short stacking energy: -450.974 Base-Backbone interact. energy: -0.906 local terms energy: -464.690760 where: bonds (distance) C4'-P energy: -77.174 bonds (distance) P-C4' energy: -87.778 flat angles C4'-P-C4' energy: -95.706 flat angles P-C4'-P energy: -63.129 tors. eta vs tors. theta energy: -140.905 Dist. restrs. and SS energy: 9.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1420.191701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.191701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.630196 (E_RNA) where: Base-Base interactions energy: -983.466 where: short stacking energy: -414.568 Base-Backbone interact. energy: -1.267 local terms energy: -438.897683 where: bonds (distance) C4'-P energy: -78.507 bonds (distance) P-C4' energy: -73.181 flat angles C4'-P-C4' energy: -91.542 flat angles P-C4'-P energy: -71.234 tors. eta vs tors. theta energy: -124.433 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1404.524901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.524901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.916167 (E_RNA) where: Base-Base interactions energy: -959.641 where: short stacking energy: -414.552 Base-Backbone interact. energy: 2.866 local terms energy: -448.141572 where: bonds (distance) C4'-P energy: -94.173 bonds (distance) P-C4' energy: -76.994 flat angles C4'-P-C4' energy: -91.748 flat angles P-C4'-P energy: -70.150 tors. eta vs tors. theta energy: -115.077 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: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1203.917964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.917964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.402575 (E_RNA) where: Base-Base interactions energy: -778.840 where: short stacking energy: -376.189 Base-Backbone interact. energy: -1.112 local terms energy: -425.450840 where: bonds (distance) C4'-P energy: -82.933 bonds (distance) P-C4' energy: -81.453 flat angles C4'-P-C4' energy: -92.643 flat angles P-C4'-P energy: -58.148 tors. eta vs tors. theta energy: -110.273 Dist. restrs. and SS energy: 1.485 (S_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: -1036.940085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.940085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.854128 (E_RNA) where: Base-Base interactions energy: -686.860 where: short stacking energy: -300.121 Base-Backbone interact. energy: -1.699 local terms energy: -353.295172 where: bonds (distance) C4'-P energy: -68.861 bonds (distance) P-C4' energy: -85.770 flat angles C4'-P-C4' energy: -86.463 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -80.964 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -990.106409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.106409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.554721 (E_RNA) where: Base-Base interactions energy: -641.230 where: short stacking energy: -265.748 Base-Backbone interact. energy: 0.211 local terms energy: -352.535436 where: bonds (distance) C4'-P energy: -59.291 bonds (distance) P-C4' energy: -78.059 flat angles C4'-P-C4' energy: -82.664 flat angles P-C4'-P energy: -54.588 tors. eta vs tors. theta energy: -77.933 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -947.964092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.964092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.035260 (E_RNA) where: Base-Base interactions energy: -640.279 where: short stacking energy: -292.860 Base-Backbone interact. energy: 3.734 local terms energy: -314.490152 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -75.741 flat angles C4'-P-C4' energy: -76.752 flat angles P-C4'-P energy: -43.873 tors. eta vs tors. theta energy: -64.790 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -940.587399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.587399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.770007 (E_RNA) where: Base-Base interactions energy: -634.262 where: short stacking energy: -278.075 Base-Backbone interact. energy: 1.601 local terms energy: -312.108868 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -69.100 flat angles C4'-P-C4' energy: -76.077 flat angles P-C4'-P energy: -47.958 tors. eta vs tors. theta energy: -72.686 Dist. restrs. and SS energy: 4.183 (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: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -892.127133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.127133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.531766 (E_RNA) where: Base-Base interactions energy: -577.015 where: short stacking energy: -248.576 Base-Backbone interact. energy: 0.378 local terms energy: -319.894649 where: bonds (distance) C4'-P energy: -57.723 bonds (distance) P-C4' energy: -75.177 flat angles C4'-P-C4' energy: -73.896 flat angles P-C4'-P energy: -44.016 tors. eta vs tors. theta energy: -69.083 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: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1566.145024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.145024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.598633 (E_RNA) where: Base-Base interactions energy: -1068.537 where: short stacking energy: -455.471 Base-Backbone interact. energy: -0.400 local terms energy: -499.662132 where: bonds (distance) C4'-P energy: -93.131 bonds (distance) P-C4' energy: -86.958 flat angles C4'-P-C4' energy: -96.847 flat angles P-C4'-P energy: -74.595 tors. eta vs tors. theta energy: -148.132 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1475.382927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.382927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.361258 (E_RNA) where: Base-Base interactions energy: -1027.629 where: short stacking energy: -408.721 Base-Backbone interact. energy: -0.243 local terms energy: -457.489012 where: bonds (distance) C4'-P energy: -87.689 bonds (distance) P-C4' energy: -82.624 flat angles C4'-P-C4' energy: -98.644 flat angles P-C4'-P energy: -57.757 tors. eta vs tors. theta energy: -130.776 Dist. restrs. and SS energy: 9.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1419.184463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.184463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.000503 (E_RNA) where: Base-Base interactions energy: -964.625 where: short stacking energy: -404.485 Base-Backbone interact. energy: -0.241 local terms energy: -457.134230 where: bonds (distance) C4'-P energy: -87.695 bonds (distance) P-C4' energy: -73.726 flat angles C4'-P-C4' energy: -92.262 flat angles P-C4'-P energy: -71.378 tors. eta vs tors. theta energy: -132.073 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1356.479792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.479792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.283886 (E_RNA) where: Base-Base interactions energy: -918.597 where: short stacking energy: -403.484 Base-Backbone interact. energy: -1.969 local terms energy: -436.717820 where: bonds (distance) C4'-P energy: -83.938 bonds (distance) P-C4' energy: -79.728 flat angles C4'-P-C4' energy: -96.094 flat angles P-C4'-P energy: -65.285 tors. eta vs tors. theta energy: -111.673 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1164.772568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.772568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.120855 (E_RNA) where: Base-Base interactions energy: -761.117 where: short stacking energy: -351.452 Base-Backbone interact. energy: -1.146 local terms energy: -402.857490 where: bonds (distance) C4'-P energy: -86.131 bonds (distance) P-C4' energy: -78.471 flat angles C4'-P-C4' energy: -83.740 flat angles P-C4'-P energy: -59.360 tors. eta vs tors. theta energy: -95.156 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: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1057.539180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.539180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.427678 (E_RNA) where: Base-Base interactions energy: -717.382 where: short stacking energy: -328.637 Base-Backbone interact. energy: 1.174 local terms energy: -342.220114 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -69.658 flat angles C4'-P-C4' energy: -75.956 flat angles P-C4'-P energy: -56.507 tors. eta vs tors. theta energy: -87.039 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: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1006.961891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.961891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.589640 (E_RNA) where: Base-Base interactions energy: -637.400 where: short stacking energy: -290.232 Base-Backbone interact. energy: 0.006 local terms energy: -372.196301 where: bonds (distance) C4'-P energy: -76.918 bonds (distance) P-C4' energy: -78.630 flat angles C4'-P-C4' energy: -85.786 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -87.242 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -947.334668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.334668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.701011 (E_RNA) where: Base-Base interactions energy: -641.210 where: short stacking energy: -288.674 Base-Backbone interact. energy: 2.093 local terms energy: -308.584475 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -72.659 flat angles C4'-P-C4' energy: -75.206 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -72.816 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: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -903.282600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.282600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.823942 (E_RNA) where: Base-Base interactions energy: -586.140 where: short stacking energy: -255.504 Base-Backbone interact. energy: -1.899 local terms energy: -321.784953 where: bonds (distance) C4'-P energy: -68.086 bonds (distance) P-C4' energy: -74.905 flat angles C4'-P-C4' energy: -70.254 flat angles P-C4'-P energy: -46.882 tors. eta vs tors. theta energy: -61.659 Dist. restrs. and SS energy: 6.541 (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: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -915.366568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.366568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.966386 (E_RNA) where: Base-Base interactions energy: -612.616 where: short stacking energy: -252.146 Base-Backbone interact. energy: -2.569 local terms energy: -303.781195 where: bonds (distance) C4'-P energy: -57.132 bonds (distance) P-C4' energy: -71.152 flat angles C4'-P-C4' energy: -75.745 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -59.164 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: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1549.905559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.905559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.160060 (E_RNA) where: Base-Base interactions energy: -1080.133 where: short stacking energy: -453.119 Base-Backbone interact. energy: -2.938 local terms energy: -470.088750 where: bonds (distance) C4'-P energy: -73.846 bonds (distance) P-C4' energy: -81.165 flat angles C4'-P-C4' energy: -94.127 flat angles P-C4'-P energy: -75.385 tors. eta vs tors. theta energy: -145.566 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: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1523.947016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.947016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.127583 (E_RNA) where: Base-Base interactions energy: -1042.595 where: short stacking energy: -449.168 Base-Backbone interact. energy: 0.485 local terms energy: -491.016885 where: bonds (distance) C4'-P energy: -81.519 bonds (distance) P-C4' energy: -94.685 flat angles C4'-P-C4' energy: -98.113 flat angles P-C4'-P energy: -72.884 tors. eta vs tors. theta energy: -143.817 Dist. restrs. and SS energy: 9.181 (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: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1428.083359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.083359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.099082 (E_RNA) where: Base-Base interactions energy: -959.287 where: short stacking energy: -405.503 Base-Backbone interact. energy: -1.351 local terms energy: -470.460537 where: bonds (distance) C4'-P energy: -81.666 bonds (distance) P-C4' energy: -88.240 flat angles C4'-P-C4' energy: -100.561 flat angles P-C4'-P energy: -66.529 tors. eta vs tors. theta energy: -133.465 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1393.958280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.958280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.967443 (E_RNA) where: Base-Base interactions energy: -953.776 where: short stacking energy: -406.218 Base-Backbone interact. energy: -2.641 local terms energy: -441.549621 where: bonds (distance) C4'-P energy: -81.474 bonds (distance) P-C4' energy: -82.307 flat angles C4'-P-C4' energy: -100.491 flat angles P-C4'-P energy: -56.733 tors. eta vs tors. theta energy: -120.544 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: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1169.552741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.552741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.029289 (E_RNA) where: Base-Base interactions energy: -781.780 where: short stacking energy: -320.764 Base-Backbone interact. energy: -0.564 local terms energy: -387.684441 where: bonds (distance) C4'-P energy: -64.645 bonds (distance) P-C4' energy: -88.757 flat angles C4'-P-C4' energy: -83.255 flat angles P-C4'-P energy: -54.051 tors. eta vs tors. theta energy: -96.977 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: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1059.114040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.114040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.583134 (E_RNA) where: Base-Base interactions energy: -699.666 where: short stacking energy: -324.726 Base-Backbone interact. energy: 2.540 local terms energy: -362.458078 where: bonds (distance) C4'-P energy: -72.617 bonds (distance) P-C4' energy: -69.214 flat angles C4'-P-C4' energy: -85.317 flat angles P-C4'-P energy: -52.372 tors. eta vs tors. theta energy: -82.938 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: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1009.589490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.589490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.705950 (E_RNA) where: Base-Base interactions energy: -641.951 where: short stacking energy: -296.334 Base-Backbone interact. energy: -1.698 local terms energy: -367.056721 where: bonds (distance) C4'-P energy: -75.352 bonds (distance) P-C4' energy: -86.584 flat angles C4'-P-C4' energy: -79.490 flat angles P-C4'-P energy: -47.010 tors. eta vs tors. theta energy: -78.621 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -952.794129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.794129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.577298 (E_RNA) where: Base-Base interactions energy: -640.676 where: short stacking energy: -291.243 Base-Backbone interact. energy: -1.574 local terms energy: -312.327193 where: bonds (distance) C4'-P energy: -74.064 bonds (distance) P-C4' energy: -67.457 flat angles C4'-P-C4' energy: -67.696 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -73.429 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -944.086247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.086247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.508283 (E_RNA) where: Base-Base interactions energy: -596.442 where: short stacking energy: -275.736 Base-Backbone interact. energy: 0.231 local terms energy: -351.297671 where: bonds (distance) C4'-P energy: -73.878 bonds (distance) P-C4' energy: -83.548 flat angles C4'-P-C4' energy: -73.923 flat angles P-C4'-P energy: -50.098 tors. eta vs tors. theta energy: -69.851 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: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -895.269683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.269683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.723550 (E_RNA) where: Base-Base interactions energy: -596.294 where: short stacking energy: -250.969 Base-Backbone interact. energy: 2.316 local terms energy: -303.745217 where: bonds (distance) C4'-P energy: -60.755 bonds (distance) P-C4' energy: -74.867 flat angles C4'-P-C4' energy: -71.178 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -55.191 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1560.248049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.248049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.996629 (E_RNA) where: Base-Base interactions energy: -1092.452 where: short stacking energy: -450.531 Base-Backbone interact. energy: -1.748 local terms energy: -468.796446 where: bonds (distance) C4'-P energy: -102.453 bonds (distance) P-C4' energy: -73.162 flat angles C4'-P-C4' energy: -100.945 flat angles P-C4'-P energy: -53.809 tors. eta vs tors. theta energy: -138.427 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1494.378316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.378316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.070886 (E_RNA) where: Base-Base interactions energy: -1025.497 where: short stacking energy: -431.518 Base-Backbone interact. energy: -0.820 local terms energy: -476.754363 where: bonds (distance) C4'-P energy: -83.571 bonds (distance) P-C4' energy: -80.385 flat angles C4'-P-C4' energy: -103.655 flat angles P-C4'-P energy: -67.999 tors. eta vs tors. theta energy: -141.145 Dist. restrs. and SS energy: 8.693 (S_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: -1430.345488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.345488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.303299 (E_RNA) where: Base-Base interactions energy: -990.696 where: short stacking energy: -407.433 Base-Backbone interact. energy: -2.058 local terms energy: -440.549154 where: bonds (distance) C4'-P energy: -72.608 bonds (distance) P-C4' energy: -91.686 flat angles C4'-P-C4' energy: -102.261 flat angles P-C4'-P energy: -55.257 tors. eta vs tors. theta energy: -118.737 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1389.653748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.653748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.783468 (E_RNA) where: Base-Base interactions energy: -956.747 where: short stacking energy: -415.796 Base-Backbone interact. energy: -0.859 local terms energy: -438.177656 where: bonds (distance) C4'-P energy: -77.201 bonds (distance) P-C4' energy: -84.527 flat angles C4'-P-C4' energy: -90.996 flat angles P-C4'-P energy: -54.299 tors. eta vs tors. theta energy: -131.154 Dist. restrs. and SS energy: 6.130 (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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1173.506782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.506782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.231262 (E_RNA) where: Base-Base interactions energy: -765.024 where: short stacking energy: -347.241 Base-Backbone interact. energy: 0.499 local terms energy: -410.706971 where: bonds (distance) C4'-P energy: -74.677 bonds (distance) P-C4' energy: -82.095 flat angles C4'-P-C4' energy: -97.707 flat angles P-C4'-P energy: -57.076 tors. eta vs tors. theta energy: -99.152 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1092.695427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.695427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.514287 (E_RNA) where: Base-Base interactions energy: -717.242 where: short stacking energy: -306.489 Base-Backbone interact. energy: -1.546 local terms energy: -377.725468 where: bonds (distance) C4'-P energy: -74.982 bonds (distance) P-C4' energy: -71.982 flat angles C4'-P-C4' energy: -83.674 flat angles P-C4'-P energy: -55.140 tors. eta vs tors. theta energy: -91.947 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1011.883732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.883732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.428500 (E_RNA) where: Base-Base interactions energy: -638.426 where: short stacking energy: -294.482 Base-Backbone interact. energy: -1.322 local terms energy: -373.680963 where: bonds (distance) C4'-P energy: -69.201 bonds (distance) P-C4' energy: -76.233 flat angles C4'-P-C4' energy: -95.073 flat angles P-C4'-P energy: -50.021 tors. eta vs tors. theta energy: -83.153 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: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1004.652557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.652557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.265972 (E_RNA) where: Base-Base interactions energy: -630.199 where: short stacking energy: -277.851 Base-Backbone interact. energy: -1.416 local terms energy: -373.650898 where: bonds (distance) C4'-P energy: -81.482 bonds (distance) P-C4' energy: -81.097 flat angles C4'-P-C4' energy: -75.337 flat angles P-C4'-P energy: -54.051 tors. eta vs tors. theta energy: -81.682 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: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -931.334812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.334812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.494246 (E_RNA) where: Base-Base interactions energy: -620.344 where: short stacking energy: -258.557 Base-Backbone interact. energy: -1.688 local terms energy: -314.461639 where: bonds (distance) C4'-P energy: -63.798 bonds (distance) P-C4' energy: -65.726 flat angles C4'-P-C4' energy: -81.864 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -57.662 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -873.347818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.347818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.393932 (E_RNA) where: Base-Base interactions energy: -565.597 where: short stacking energy: -240.364 Base-Backbone interact. energy: -1.397 local terms energy: -310.400083 where: bonds (distance) C4'-P energy: -68.122 bonds (distance) P-C4' energy: -56.334 flat angles C4'-P-C4' energy: -72.788 flat angles P-C4'-P energy: -49.772 tors. eta vs tors. theta energy: -63.383 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: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1569.194062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.194062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.289958 (E_RNA) where: Base-Base interactions energy: -1089.248 where: short stacking energy: -465.251 Base-Backbone interact. energy: -2.030 local terms energy: -481.011891 where: bonds (distance) C4'-P energy: -85.011 bonds (distance) P-C4' energy: -83.814 flat angles C4'-P-C4' energy: -101.276 flat angles P-C4'-P energy: -71.315 tors. eta vs tors. theta energy: -139.596 Dist. restrs. and SS energy: 3.096 (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: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1516.904221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.904221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.693186 (E_RNA) where: Base-Base interactions energy: -1045.313 where: short stacking energy: -452.190 Base-Backbone interact. energy: -0.812 local terms energy: -479.567496 where: bonds (distance) C4'-P energy: -84.585 bonds (distance) P-C4' energy: -81.064 flat angles C4'-P-C4' energy: -102.683 flat angles P-C4'-P energy: -71.412 tors. eta vs tors. theta energy: -139.824 Dist. restrs. and SS energy: 8.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1406.739465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.739465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.017256 (E_RNA) where: Base-Base interactions energy: -978.237 where: short stacking energy: -401.469 Base-Backbone interact. energy: -1.029 local terms energy: -429.751018 where: bonds (distance) C4'-P energy: -75.474 bonds (distance) P-C4' energy: -75.725 flat angles C4'-P-C4' energy: -92.061 flat angles P-C4'-P energy: -62.238 tors. eta vs tors. theta energy: -124.253 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1363.243916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.243916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.658059 (E_RNA) where: Base-Base interactions energy: -938.618 where: short stacking energy: -407.949 Base-Backbone interact. energy: -1.671 local terms energy: -426.369145 where: bonds (distance) C4'-P energy: -67.054 bonds (distance) P-C4' energy: -82.511 flat angles C4'-P-C4' energy: -88.253 flat angles P-C4'-P energy: -63.858 tors. eta vs tors. theta energy: -124.694 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1165.636453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.636453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.184108 (E_RNA) where: Base-Base interactions energy: -766.840 where: short stacking energy: -331.499 Base-Backbone interact. energy: -2.241 local terms energy: -398.103989 where: bonds (distance) C4'-P energy: -74.635 bonds (distance) P-C4' energy: -77.146 flat angles C4'-P-C4' energy: -88.353 flat angles P-C4'-P energy: -63.816 tors. eta vs tors. theta energy: -94.155 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1117.010006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.010006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.581083 (E_RNA) where: Base-Base interactions energy: -737.509 where: short stacking energy: -326.489 Base-Backbone interact. energy: 1.099 local terms energy: -383.171384 where: bonds (distance) C4'-P energy: -65.642 bonds (distance) P-C4' energy: -84.826 flat angles C4'-P-C4' energy: -86.766 flat angles P-C4'-P energy: -56.518 tors. eta vs tors. theta energy: -89.419 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -994.477891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.477891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.825144 (E_RNA) where: Base-Base interactions energy: -635.664 where: short stacking energy: -295.406 Base-Backbone interact. energy: -1.887 local terms energy: -358.274371 where: bonds (distance) C4'-P energy: -69.057 bonds (distance) P-C4' energy: -86.004 flat angles C4'-P-C4' energy: -79.560 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -78.716 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: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -968.362259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.362259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.377955 (E_RNA) where: Base-Base interactions energy: -628.084 where: short stacking energy: -269.671 Base-Backbone interact. energy: -0.178 local terms energy: -342.116843 where: bonds (distance) C4'-P energy: -73.079 bonds (distance) P-C4' energy: -71.236 flat angles C4'-P-C4' energy: -73.928 flat angles P-C4'-P energy: -53.688 tors. eta vs tors. theta energy: -70.187 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: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -944.041333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.041333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.585645 (E_RNA) where: Base-Base interactions energy: -603.037 where: short stacking energy: -255.729 Base-Backbone interact. energy: 0.189 local terms energy: -342.737445 where: bonds (distance) C4'-P energy: -65.139 bonds (distance) P-C4' energy: -76.467 flat angles C4'-P-C4' energy: -76.352 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -76.337 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -846.567818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.567818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.286469 (E_RNA) where: Base-Base interactions energy: -523.915 where: short stacking energy: -241.457 Base-Backbone interact. energy: -1.015 local terms energy: -329.356474 where: bonds (distance) C4'-P energy: -77.600 bonds (distance) P-C4' energy: -74.096 flat angles C4'-P-C4' energy: -75.488 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -64.183 Dist. restrs. and SS energy: 7.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1564.693742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.693742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.888613 (E_RNA) where: Base-Base interactions energy: -1085.997 where: short stacking energy: -449.706 Base-Backbone interact. energy: -2.366 local terms energy: -479.525449 where: bonds (distance) C4'-P energy: -72.407 bonds (distance) P-C4' energy: -87.365 flat angles C4'-P-C4' energy: -104.289 flat angles P-C4'-P energy: -69.181 tors. eta vs tors. theta energy: -146.283 Dist. restrs. and SS energy: 3.195 (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: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1507.327016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.327016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.319964 (E_RNA) where: Base-Base interactions energy: -1029.820 where: short stacking energy: -440.137 Base-Backbone interact. energy: -1.732 local terms energy: -484.767457 where: bonds (distance) C4'-P energy: -78.644 bonds (distance) P-C4' energy: -86.587 flat angles C4'-P-C4' energy: -102.776 flat angles P-C4'-P energy: -72.912 tors. eta vs tors. theta energy: -143.849 Dist. restrs. and SS energy: 8.993 (S_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: 362 Temperature: 1.000000 Total energy: -1397.770407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.770407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.856023 (E_RNA) where: Base-Base interactions energy: -939.552 where: short stacking energy: -417.361 Base-Backbone interact. energy: -1.159 local terms energy: -459.145085 where: bonds (distance) C4'-P energy: -77.422 bonds (distance) P-C4' energy: -90.852 flat angles C4'-P-C4' energy: -94.781 flat angles P-C4'-P energy: -60.521 tors. eta vs tors. theta energy: -135.568 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1368.013466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.013466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.558857 (E_RNA) where: Base-Base interactions energy: -961.058 where: short stacking energy: -390.456 Base-Backbone interact. energy: -0.948 local terms energy: -411.552968 where: bonds (distance) C4'-P energy: -75.399 bonds (distance) P-C4' energy: -75.604 flat angles C4'-P-C4' energy: -95.077 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -121.329 Dist. restrs. and SS energy: 5.545 (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: 362 Temperature: 1.100000 Total energy: -1150.014812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.014812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.703299 (E_RNA) where: Base-Base interactions energy: -745.464 where: short stacking energy: -329.146 Base-Backbone interact. energy: -2.361 local terms energy: -402.878970 where: bonds (distance) C4'-P energy: -91.058 bonds (distance) P-C4' energy: -88.606 flat angles C4'-P-C4' energy: -84.846 flat angles P-C4'-P energy: -58.651 tors. eta vs tors. theta energy: -79.718 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: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1075.645095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.645095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.461845 (E_RNA) where: Base-Base interactions energy: -706.561 where: short stacking energy: -324.326 Base-Backbone interact. energy: 0.863 local terms energy: -372.764640 where: bonds (distance) C4'-P energy: -70.918 bonds (distance) P-C4' energy: -83.640 flat angles C4'-P-C4' energy: -78.654 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -92.879 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: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1018.278490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.278490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.118782 (E_RNA) where: Base-Base interactions energy: -654.198 where: short stacking energy: -276.452 Base-Backbone interact. energy: -1.902 local terms energy: -363.018571 where: bonds (distance) C4'-P energy: -64.146 bonds (distance) P-C4' energy: -82.486 flat angles C4'-P-C4' energy: -70.959 flat angles P-C4'-P energy: -59.153 tors. eta vs tors. theta energy: -86.275 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: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -968.061815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.061815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.670150 (E_RNA) where: Base-Base interactions energy: -625.368 where: short stacking energy: -261.333 Base-Backbone interact. energy: -0.926 local terms energy: -343.375201 where: bonds (distance) C4'-P energy: -73.420 bonds (distance) P-C4' energy: -75.427 flat angles C4'-P-C4' energy: -76.142 flat angles P-C4'-P energy: -49.099 tors. eta vs tors. theta energy: -69.287 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: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -904.303456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.303456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.108187 (E_RNA) where: Base-Base interactions energy: -590.593 where: short stacking energy: -259.683 Base-Backbone interact. energy: 0.112 local terms energy: -323.627312 where: bonds (distance) C4'-P energy: -65.511 bonds (distance) P-C4' energy: -59.399 flat angles C4'-P-C4' energy: -77.768 flat angles P-C4'-P energy: -48.271 tors. eta vs tors. theta energy: -72.679 Dist. restrs. and SS energy: 9.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -894.375546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.375546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.022381 (E_RNA) where: Base-Base interactions energy: -588.388 where: short stacking energy: -258.748 Base-Backbone interact. energy: 2.485 local terms energy: -310.119541 where: bonds (distance) C4'-P energy: -66.753 bonds (distance) P-C4' energy: -63.219 flat angles C4'-P-C4' energy: -74.078 flat angles P-C4'-P energy: -52.831 tors. eta vs tors. theta energy: -53.238 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: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1560.914465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.914465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.205670 (E_RNA) where: Base-Base interactions energy: -1076.359 where: short stacking energy: -450.831 Base-Backbone interact. energy: -2.199 local terms energy: -485.647092 where: bonds (distance) C4'-P energy: -90.675 bonds (distance) P-C4' energy: -83.507 flat angles C4'-P-C4' energy: -99.103 flat angles P-C4'-P energy: -65.430 tors. eta vs tors. theta energy: -146.932 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1481.937212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.937212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.329377 (E_RNA) where: Base-Base interactions energy: -1027.001 where: short stacking energy: -436.699 Base-Backbone interact. energy: -1.444 local terms energy: -462.884414 where: bonds (distance) C4'-P energy: -84.810 bonds (distance) P-C4' energy: -82.164 flat angles C4'-P-C4' energy: -91.539 flat angles P-C4'-P energy: -66.631 tors. eta vs tors. theta energy: -137.739 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: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1430.476992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.476992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.157007 (E_RNA) where: Base-Base interactions energy: -995.146 where: short stacking energy: -426.377 Base-Backbone interact. energy: -1.852 local terms energy: -436.159239 where: bonds (distance) C4'-P energy: -76.635 bonds (distance) P-C4' energy: -84.205 flat angles C4'-P-C4' energy: -90.614 flat angles P-C4'-P energy: -57.537 tors. eta vs tors. theta energy: -127.168 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1363.080268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.080268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.849552 (E_RNA) where: Base-Base interactions energy: -935.815 where: short stacking energy: -407.486 Base-Backbone interact. energy: 0.037 local terms energy: -432.072163 where: bonds (distance) C4'-P energy: -79.081 bonds (distance) P-C4' energy: -78.580 flat angles C4'-P-C4' energy: -87.170 flat angles P-C4'-P energy: -64.244 tors. eta vs tors. theta energy: -122.997 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1101.996183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.996183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.701670 (E_RNA) where: Base-Base interactions energy: -729.254 where: short stacking energy: -311.991 Base-Backbone interact. energy: 0.219 local terms energy: -373.666595 where: bonds (distance) C4'-P energy: -79.414 bonds (distance) P-C4' energy: -76.905 flat angles C4'-P-C4' energy: -91.380 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -85.095 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1079.553495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.553495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.216215 (E_RNA) where: Base-Base interactions energy: -701.911 where: short stacking energy: -301.170 Base-Backbone interact. energy: 2.697 local terms energy: -384.001690 where: bonds (distance) C4'-P energy: -83.987 bonds (distance) P-C4' energy: -69.907 flat angles C4'-P-C4' energy: -91.357 flat angles P-C4'-P energy: -58.040 tors. eta vs tors. theta energy: -80.709 Dist. restrs. and SS energy: 3.663 (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: 363 Temperature: 1.200000 Total energy: -1009.224209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.224209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.769695 (E_RNA) where: Base-Base interactions energy: -649.875 where: short stacking energy: -290.169 Base-Backbone interact. energy: -1.117 local terms energy: -359.777320 where: bonds (distance) C4'-P energy: -77.040 bonds (distance) P-C4' energy: -71.053 flat angles C4'-P-C4' energy: -73.341 flat angles P-C4'-P energy: -53.678 tors. eta vs tors. theta energy: -84.666 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: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -986.474810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.474810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.561563 (E_RNA) where: Base-Base interactions energy: -641.347 where: short stacking energy: -284.240 Base-Backbone interact. energy: 2.075 local terms energy: -349.289543 where: bonds (distance) C4'-P energy: -69.607 bonds (distance) P-C4' energy: -71.961 flat angles C4'-P-C4' energy: -82.120 flat angles P-C4'-P energy: -48.380 tors. eta vs tors. theta energy: -77.222 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: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -909.215580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.215580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.680592 (E_RNA) where: Base-Base interactions energy: -579.365 where: short stacking energy: -253.117 Base-Backbone interact. energy: 1.935 local terms energy: -333.250626 where: bonds (distance) C4'-P energy: -74.958 bonds (distance) P-C4' energy: -75.375 flat angles C4'-P-C4' energy: -75.513 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -65.489 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -890.058792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.058792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.415933 (E_RNA) where: Base-Base interactions energy: -579.061 where: short stacking energy: -252.082 Base-Backbone interact. energy: -3.010 local terms energy: -316.344915 where: bonds (distance) C4'-P energy: -62.684 bonds (distance) P-C4' energy: -75.061 flat angles C4'-P-C4' energy: -65.243 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -69.267 Dist. restrs. and SS energy: 8.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1578.097520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.097520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.415180 (E_RNA) where: Base-Base interactions energy: -1110.299 where: short stacking energy: -443.792 Base-Backbone interact. energy: -4.168 local terms energy: -467.948283 where: bonds (distance) C4'-P energy: -87.101 bonds (distance) P-C4' energy: -81.824 flat angles C4'-P-C4' energy: -99.765 flat angles P-C4'-P energy: -62.734 tors. eta vs tors. theta energy: -136.524 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1473.599883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.599883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.002436 (E_RNA) where: Base-Base interactions energy: -1018.742 where: short stacking energy: -421.741 Base-Backbone interact. energy: -1.581 local terms energy: -462.680218 where: bonds (distance) C4'-P energy: -82.995 bonds (distance) P-C4' energy: -76.371 flat angles C4'-P-C4' energy: -95.525 flat angles P-C4'-P energy: -69.831 tors. eta vs tors. theta energy: -137.958 Dist. restrs. and SS energy: 9.403 (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: 364 Temperature: 1.000000 Total energy: -1415.754526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.754526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.349330 (E_RNA) where: Base-Base interactions energy: -985.919 where: short stacking energy: -398.649 Base-Backbone interact. energy: -1.764 local terms energy: -431.665913 where: bonds (distance) C4'-P energy: -72.728 bonds (distance) P-C4' energy: -89.588 flat angles C4'-P-C4' energy: -100.869 flat angles P-C4'-P energy: -51.625 tors. eta vs tors. theta energy: -116.856 Dist. restrs. and SS energy: 3.595 (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: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1328.166624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.166624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.358037 (E_RNA) where: Base-Base interactions energy: -917.558 where: short stacking energy: -379.552 Base-Backbone interact. energy: -2.965 local terms energy: -410.834942 where: bonds (distance) C4'-P energy: -74.127 bonds (distance) P-C4' energy: -91.329 flat angles C4'-P-C4' energy: -86.265 flat angles P-C4'-P energy: -54.798 tors. eta vs tors. theta energy: -104.316 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1115.011506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.011506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.515332 (E_RNA) where: Base-Base interactions energy: -739.544 where: short stacking energy: -327.705 Base-Backbone interact. energy: 2.123 local terms energy: -379.093637 where: bonds (distance) C4'-P energy: -75.736 bonds (distance) P-C4' energy: -78.917 flat angles C4'-P-C4' energy: -70.634 flat angles P-C4'-P energy: -61.040 tors. eta vs tors. theta energy: -92.766 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: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1118.415195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.415195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.752678 (E_RNA) where: Base-Base interactions energy: -728.852 where: short stacking energy: -324.223 Base-Backbone interact. energy: 0.664 local terms energy: -391.564789 where: bonds (distance) C4'-P energy: -82.267 bonds (distance) P-C4' energy: -84.265 flat angles C4'-P-C4' energy: -88.255 flat angles P-C4'-P energy: -45.766 tors. eta vs tors. theta energy: -91.012 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1016.695204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.695204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.195666 (E_RNA) where: Base-Base interactions energy: -651.530 where: short stacking energy: -283.040 Base-Backbone interact. energy: 0.800 local terms energy: -369.465764 where: bonds (distance) C4'-P energy: -70.616 bonds (distance) P-C4' energy: -76.647 flat angles C4'-P-C4' energy: -79.081 flat angles P-C4'-P energy: -58.257 tors. eta vs tors. theta energy: -84.864 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -972.247753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.247753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.491676 (E_RNA) where: Base-Base interactions energy: -625.214 where: short stacking energy: -287.804 Base-Backbone interact. energy: -1.181 local terms energy: -348.096735 where: bonds (distance) C4'-P energy: -72.167 bonds (distance) P-C4' energy: -60.929 flat angles C4'-P-C4' energy: -88.407 flat angles P-C4'-P energy: -45.167 tors. eta vs tors. theta energy: -81.428 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: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -929.586174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.586174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.556662 (E_RNA) where: Base-Base interactions energy: -639.952 where: short stacking energy: -285.867 Base-Backbone interact. energy: -1.689 local terms energy: -290.915012 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -77.820 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -72.385 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -866.792515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.792515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.763955 (E_RNA) where: Base-Base interactions energy: -558.583 where: short stacking energy: -223.578 Base-Backbone interact. energy: -1.555 local terms energy: -307.626439 where: bonds (distance) C4'-P energy: -66.396 bonds (distance) P-C4' energy: -68.458 flat angles C4'-P-C4' energy: -81.454 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1590.909626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.909626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.398141 (E_RNA) where: Base-Base interactions energy: -1102.503 where: short stacking energy: -461.236 Base-Backbone interact. energy: 1.236 local terms energy: -494.130497 where: bonds (distance) C4'-P energy: -88.310 bonds (distance) P-C4' energy: -87.038 flat angles C4'-P-C4' energy: -106.134 flat angles P-C4'-P energy: -75.335 tors. eta vs tors. theta energy: -137.314 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1487.801254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.801254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.253902 (E_RNA) where: Base-Base interactions energy: -1007.505 where: short stacking energy: -432.096 Base-Backbone interact. energy: -1.127 local terms energy: -488.622124 where: bonds (distance) C4'-P energy: -90.941 bonds (distance) P-C4' energy: -94.281 flat angles C4'-P-C4' energy: -99.869 flat angles P-C4'-P energy: -62.514 tors. eta vs tors. theta energy: -141.018 Dist. restrs. and SS energy: 9.453 (S_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: -1425.972841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.972841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.873552 (E_RNA) where: Base-Base interactions energy: -984.541 where: short stacking energy: -433.993 Base-Backbone interact. energy: -0.859 local terms energy: -443.473451 where: bonds (distance) C4'-P energy: -74.229 bonds (distance) P-C4' energy: -79.817 flat angles C4'-P-C4' energy: -93.721 flat angles P-C4'-P energy: -60.385 tors. eta vs tors. theta energy: -135.322 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1348.369667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.369667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.810876 (E_RNA) where: Base-Base interactions energy: -906.296 where: short stacking energy: -406.362 Base-Backbone interact. energy: 1.211 local terms energy: -444.725518 where: bonds (distance) C4'-P energy: -75.115 bonds (distance) P-C4' energy: -96.129 flat angles C4'-P-C4' energy: -94.375 flat angles P-C4'-P energy: -57.332 tors. eta vs tors. theta energy: -121.775 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: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1127.984823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.984823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.827007 (E_RNA) where: Base-Base interactions energy: -740.627 where: short stacking energy: -345.205 Base-Backbone interact. energy: -0.014 local terms energy: -389.185962 where: bonds (distance) C4'-P energy: -74.825 bonds (distance) P-C4' energy: -85.133 flat angles C4'-P-C4' energy: -76.971 flat angles P-C4'-P energy: -45.237 tors. eta vs tors. theta energy: -107.019 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1124.940930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.940930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.912439 (E_RNA) where: Base-Base interactions energy: -739.029 where: short stacking energy: -328.283 Base-Backbone interact. energy: 0.126 local terms energy: -387.010151 where: bonds (distance) C4'-P energy: -86.093 bonds (distance) P-C4' energy: -74.192 flat angles C4'-P-C4' energy: -87.106 flat angles P-C4'-P energy: -54.984 tors. eta vs tors. theta energy: -84.636 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: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -990.202529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.202529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.494326 (E_RNA) where: Base-Base interactions energy: -637.342 where: short stacking energy: -290.700 Base-Backbone interact. energy: -1.880 local terms energy: -353.271788 where: bonds (distance) C4'-P energy: -79.098 bonds (distance) P-C4' energy: -69.460 flat angles C4'-P-C4' energy: -76.664 flat angles P-C4'-P energy: -51.910 tors. eta vs tors. theta energy: -76.140 Dist. restrs. and SS energy: 2.292 (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: 365 Temperature: 1.250000 Total energy: -996.015550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.015550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.565144 (E_RNA) where: Base-Base interactions energy: -661.512 where: short stacking energy: -306.712 Base-Backbone interact. energy: -1.645 local terms energy: -334.407707 where: bonds (distance) C4'-P energy: -56.603 bonds (distance) P-C4' energy: -66.602 flat angles C4'-P-C4' energy: -79.264 flat angles P-C4'-P energy: -46.084 tors. eta vs tors. theta energy: -85.855 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: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -953.197519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.197519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.367790 (E_RNA) where: Base-Base interactions energy: -614.670 where: short stacking energy: -277.284 Base-Backbone interact. energy: 0.982 local terms energy: -345.680377 where: bonds (distance) C4'-P energy: -67.635 bonds (distance) P-C4' energy: -74.220 flat angles C4'-P-C4' energy: -85.523 flat angles P-C4'-P energy: -47.885 tors. eta vs tors. theta energy: -70.418 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -892.780695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.780695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.828350 (E_RNA) where: Base-Base interactions energy: -564.414 where: short stacking energy: -242.395 Base-Backbone interact. energy: -1.198 local terms energy: -329.216359 where: bonds (distance) C4'-P energy: -75.866 bonds (distance) P-C4' energy: -70.373 flat angles C4'-P-C4' energy: -78.724 flat angles P-C4'-P energy: -46.816 tors. eta vs tors. theta energy: -57.437 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1557.280355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.280355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.816027 (E_RNA) where: Base-Base interactions energy: -1085.587 where: short stacking energy: -461.087 Base-Backbone interact. energy: -1.263 local terms energy: -473.966453 where: bonds (distance) C4'-P energy: -82.589 bonds (distance) P-C4' energy: -77.118 flat angles C4'-P-C4' energy: -106.124 flat angles P-C4'-P energy: -69.319 tors. eta vs tors. theta energy: -138.816 Dist. restrs. and SS energy: 3.536 (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: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1483.763577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.763577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.222531 (E_RNA) where: Base-Base interactions energy: -1020.520 where: short stacking energy: -444.249 Base-Backbone interact. energy: 2.513 local terms energy: -476.216190 where: bonds (distance) C4'-P energy: -86.494 bonds (distance) P-C4' energy: -84.166 flat angles C4'-P-C4' energy: -94.637 flat angles P-C4'-P energy: -67.899 tors. eta vs tors. theta energy: -143.021 Dist. restrs. and SS energy: 10.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1432.243997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.243997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.602581 (E_RNA) where: Base-Base interactions energy: -980.122 where: short stacking energy: -405.692 Base-Backbone interact. energy: -1.068 local terms energy: -453.412650 where: bonds (distance) C4'-P energy: -80.505 bonds (distance) P-C4' energy: -84.162 flat angles C4'-P-C4' energy: -95.416 flat angles P-C4'-P energy: -62.839 tors. eta vs tors. theta energy: -130.491 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1310.880136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.880136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.061627 (E_RNA) where: Base-Base interactions energy: -892.407 where: short stacking energy: -364.378 Base-Backbone interact. energy: 3.180 local terms energy: -424.834717 where: bonds (distance) C4'-P energy: -81.250 bonds (distance) P-C4' energy: -96.389 flat angles C4'-P-C4' energy: -93.541 flat angles P-C4'-P energy: -56.656 tors. eta vs tors. theta energy: -96.999 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1253.657363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.657363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.152955 (E_RNA) where: Base-Base interactions energy: -855.241 where: short stacking energy: -369.817 Base-Backbone interact. energy: -1.519 local terms energy: -397.393282 where: bonds (distance) C4'-P energy: -81.690 bonds (distance) P-C4' energy: -74.066 flat angles C4'-P-C4' energy: -81.415 flat angles P-C4'-P energy: -52.027 tors. eta vs tors. theta energy: -108.197 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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1069.526735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.526735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.265967 (E_RNA) where: Base-Base interactions energy: -696.459 where: short stacking energy: -325.281 Base-Backbone interact. energy: -0.785 local terms energy: -377.022411 where: bonds (distance) C4'-P energy: -68.633 bonds (distance) P-C4' energy: -87.725 flat angles C4'-P-C4' energy: -76.760 flat angles P-C4'-P energy: -57.960 tors. eta vs tors. theta energy: -85.944 Dist. restrs. and SS energy: 4.739 (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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1043.468428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.468428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.433615 (E_RNA) where: Base-Base interactions energy: -659.824 where: short stacking energy: -291.258 Base-Backbone interact. energy: 2.436 local terms energy: -387.045819 where: bonds (distance) C4'-P energy: -74.830 bonds (distance) P-C4' energy: -76.609 flat angles C4'-P-C4' energy: -83.843 flat angles P-C4'-P energy: -64.322 tors. eta vs tors. theta energy: -87.442 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -975.956812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.956812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.664939 (E_RNA) where: Base-Base interactions energy: -620.618 where: short stacking energy: -280.492 Base-Backbone interact. energy: 3.422 local terms energy: -360.468876 where: bonds (distance) C4'-P energy: -76.767 bonds (distance) P-C4' energy: -73.890 flat angles C4'-P-C4' energy: -77.419 flat angles P-C4'-P energy: -53.743 tors. eta vs tors. theta energy: -78.650 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -936.161683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.161683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.580978 (E_RNA) where: Base-Base interactions energy: -618.389 where: short stacking energy: -268.643 Base-Backbone interact. energy: -1.068 local terms energy: -318.123488 where: bonds (distance) C4'-P energy: -70.912 bonds (distance) P-C4' energy: -63.876 flat angles C4'-P-C4' energy: -71.510 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -74.128 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -898.183507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.183507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.601115 (E_RNA) where: Base-Base interactions energy: -573.460 where: short stacking energy: -257.041 Base-Backbone interact. energy: -2.109 local terms energy: -327.032209 where: bonds (distance) C4'-P energy: -68.654 bonds (distance) P-C4' energy: -85.245 flat angles C4'-P-C4' energy: -67.535 flat angles P-C4'-P energy: -45.459 tors. eta vs tors. theta energy: -60.139 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: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1572.960403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.960403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.322645 (E_RNA) where: Base-Base interactions energy: -1104.466 where: short stacking energy: -464.374 Base-Backbone interact. energy: -0.829 local terms energy: -471.027525 where: bonds (distance) C4'-P energy: -82.853 bonds (distance) P-C4' energy: -87.017 flat angles C4'-P-C4' energy: -94.349 flat angles P-C4'-P energy: -67.035 tors. eta vs tors. theta energy: -139.774 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1454.379339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.379339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.557664 (E_RNA) where: Base-Base interactions energy: -996.664 where: short stacking energy: -423.049 Base-Backbone interact. energy: -0.250 local terms energy: -459.644608 where: bonds (distance) C4'-P energy: -78.909 bonds (distance) P-C4' energy: -91.650 flat angles C4'-P-C4' energy: -95.025 flat angles P-C4'-P energy: -61.368 tors. eta vs tors. theta energy: -132.692 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1442.284212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.284212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.517944 (E_RNA) where: Base-Base interactions energy: -1001.270 where: short stacking energy: -423.163 Base-Backbone interact. energy: -2.198 local terms energy: -448.049846 where: bonds (distance) C4'-P energy: -78.271 bonds (distance) P-C4' energy: -85.972 flat angles C4'-P-C4' energy: -94.428 flat angles P-C4'-P energy: -55.156 tors. eta vs tors. theta energy: -134.222 Dist. restrs. and SS energy: 9.234 (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: 367 Temperature: 1.050000 Total energy: -1284.349733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.349733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.488007 (E_RNA) where: Base-Base interactions energy: -895.475 where: short stacking energy: -361.327 Base-Backbone interact. energy: -1.297 local terms energy: -389.715609 where: bonds (distance) C4'-P energy: -75.376 bonds (distance) P-C4' energy: -78.062 flat angles C4'-P-C4' energy: -86.582 flat angles P-C4'-P energy: -50.262 tors. eta vs tors. theta energy: -99.434 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1223.395017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.395017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.714279 (E_RNA) where: Base-Base interactions energy: -822.563 where: short stacking energy: -346.749 Base-Backbone interact. energy: -2.191 local terms energy: -400.959564 where: bonds (distance) C4'-P energy: -84.619 bonds (distance) P-C4' energy: -67.564 flat angles C4'-P-C4' energy: -90.520 flat angles P-C4'-P energy: -56.834 tors. eta vs tors. theta energy: -101.423 Dist. restrs. and SS energy: 2.319 (S_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: -1068.651562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.651562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.979572 (E_RNA) where: Base-Base interactions energy: -702.371 where: short stacking energy: -316.646 Base-Backbone interact. energy: 3.694 local terms energy: -374.302707 where: bonds (distance) C4'-P energy: -75.495 bonds (distance) P-C4' energy: -80.219 flat angles C4'-P-C4' energy: -72.395 flat angles P-C4'-P energy: -53.221 tors. eta vs tors. theta energy: -92.972 Dist. restrs. and SS energy: 4.328 (S_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: 367 Temperature: 1.200000 Total energy: -1038.808164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.808164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.772636 (E_RNA) where: Base-Base interactions energy: -667.575 where: short stacking energy: -297.530 Base-Backbone interact. energy: -2.023 local terms energy: -370.175287 where: bonds (distance) C4'-P energy: -78.509 bonds (distance) P-C4' energy: -80.213 flat angles C4'-P-C4' energy: -78.315 flat angles P-C4'-P energy: -56.001 tors. eta vs tors. theta energy: -77.137 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -986.675536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.675536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.966041 (E_RNA) where: Base-Base interactions energy: -657.942 where: short stacking energy: -285.926 Base-Backbone interact. energy: -0.346 local terms energy: -329.677758 where: bonds (distance) C4'-P energy: -75.557 bonds (distance) P-C4' energy: -65.474 flat angles C4'-P-C4' energy: -68.529 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -75.876 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: 367 Temperature: 1.300000 Total energy: -949.944633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.944633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.764884 (E_RNA) where: Base-Base interactions energy: -630.644 where: short stacking energy: -276.969 Base-Backbone interact. energy: 4.189 local terms energy: -326.309775 where: bonds (distance) C4'-P energy: -60.641 bonds (distance) P-C4' energy: -70.792 flat angles C4'-P-C4' energy: -74.370 flat angles P-C4'-P energy: -50.322 tors. eta vs tors. theta energy: -70.185 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -922.979720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.979720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.695675 (E_RNA) where: Base-Base interactions energy: -606.316 where: short stacking energy: -272.025 Base-Backbone interact. energy: -1.038 local terms energy: -317.341327 where: bonds (distance) C4'-P energy: -69.627 bonds (distance) P-C4' energy: -66.623 flat angles C4'-P-C4' energy: -80.468 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -68.075 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: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1551.276885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.276885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.883514 (E_RNA) where: Base-Base interactions energy: -1087.228 where: short stacking energy: -447.348 Base-Backbone interact. energy: 2.426 local terms energy: -469.081355 where: bonds (distance) C4'-P energy: -83.067 bonds (distance) P-C4' energy: -80.616 flat angles C4'-P-C4' energy: -95.754 flat angles P-C4'-P energy: -67.553 tors. eta vs tors. theta energy: -142.090 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: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1470.939414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.939414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.337964 (E_RNA) where: Base-Base interactions energy: -1021.548 where: short stacking energy: -435.867 Base-Backbone interact. energy: -0.057 local terms energy: -450.732828 where: bonds (distance) C4'-P energy: -75.636 bonds (distance) P-C4' energy: -82.102 flat angles C4'-P-C4' energy: -97.898 flat angles P-C4'-P energy: -53.511 tors. eta vs tors. theta energy: -141.586 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: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1435.375953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.375953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.704777 (E_RNA) where: Base-Base interactions energy: -997.639 where: short stacking energy: -421.520 Base-Backbone interact. energy: -0.545 local terms energy: -447.520808 where: bonds (distance) C4'-P energy: -73.650 bonds (distance) P-C4' energy: -83.363 flat angles C4'-P-C4' energy: -91.985 flat angles P-C4'-P energy: -62.579 tors. eta vs tors. theta energy: -135.944 Dist. restrs. and SS energy: 10.329 (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: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1292.766845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.766845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.018214 (E_RNA) where: Base-Base interactions energy: -884.602 where: short stacking energy: -377.593 Base-Backbone interact. energy: -1.258 local terms energy: -416.157847 where: bonds (distance) C4'-P energy: -87.792 bonds (distance) P-C4' energy: -68.847 flat angles C4'-P-C4' energy: -84.505 flat angles P-C4'-P energy: -59.314 tors. eta vs tors. theta energy: -115.700 Dist. restrs. and SS energy: 9.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1209.590514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.590514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.740634 (E_RNA) where: Base-Base interactions energy: -812.376 where: short stacking energy: -358.563 Base-Backbone interact. energy: 0.412 local terms energy: -398.777080 where: bonds (distance) C4'-P energy: -69.161 bonds (distance) P-C4' energy: -87.071 flat angles C4'-P-C4' energy: -81.422 flat angles P-C4'-P energy: -57.060 tors. eta vs tors. theta energy: -104.063 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: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1065.302729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.302729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.201956 (E_RNA) where: Base-Base interactions energy: -700.795 where: short stacking energy: -307.099 Base-Backbone interact. energy: 0.304 local terms energy: -367.711609 where: bonds (distance) C4'-P energy: -65.059 bonds (distance) P-C4' energy: -77.471 flat angles C4'-P-C4' energy: -85.079 flat angles P-C4'-P energy: -55.475 tors. eta vs tors. theta energy: -84.627 Dist. restrs. and SS energy: 2.899 (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: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -994.368398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.368398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.605114 (E_RNA) where: Base-Base interactions energy: -627.808 where: short stacking energy: -280.877 Base-Backbone interact. energy: -1.582 local terms energy: -366.214584 where: bonds (distance) C4'-P energy: -76.921 bonds (distance) P-C4' energy: -83.029 flat angles C4'-P-C4' energy: -75.728 flat angles P-C4'-P energy: -52.295 tors. eta vs tors. theta energy: -78.241 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -952.947852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.947852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.894645 (E_RNA) where: Base-Base interactions energy: -604.490 where: short stacking energy: -279.759 Base-Backbone interact. energy: 2.472 local terms energy: -351.876561 where: bonds (distance) C4'-P energy: -67.207 bonds (distance) P-C4' energy: -67.646 flat angles C4'-P-C4' energy: -80.876 flat angles P-C4'-P energy: -62.371 tors. eta vs tors. theta energy: -73.775 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: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -927.539516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.539516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.451017 (E_RNA) where: Base-Base interactions energy: -600.156 where: short stacking energy: -264.466 Base-Backbone interact. energy: 0.837 local terms energy: -329.132027 where: bonds (distance) C4'-P energy: -69.348 bonds (distance) P-C4' energy: -69.147 flat angles C4'-P-C4' energy: -72.789 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -76.116 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: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -894.628544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.628544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.859260 (E_RNA) where: Base-Base interactions energy: -601.356 where: short stacking energy: -245.920 Base-Backbone interact. energy: -1.558 local terms energy: -293.945856 where: bonds (distance) C4'-P energy: -52.233 bonds (distance) P-C4' energy: -68.025 flat angles C4'-P-C4' energy: -71.685 flat angles P-C4'-P energy: -48.176 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1547.344085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.344085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.189221 (E_RNA) where: Base-Base interactions energy: -1065.725 where: short stacking energy: -457.650 Base-Backbone interact. energy: -0.768 local terms energy: -483.695922 where: bonds (distance) C4'-P energy: -80.586 bonds (distance) P-C4' energy: -83.538 flat angles C4'-P-C4' energy: -100.175 flat angles P-C4'-P energy: -76.222 tors. eta vs tors. theta energy: -143.174 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1457.909203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.909203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.613134 (E_RNA) where: Base-Base interactions energy: -983.930 where: short stacking energy: -405.316 Base-Backbone interact. energy: 3.270 local terms energy: -479.952847 where: bonds (distance) C4'-P energy: -92.918 bonds (distance) P-C4' energy: -85.707 flat angles C4'-P-C4' energy: -90.030 flat angles P-C4'-P energy: -69.726 tors. eta vs tors. theta energy: -141.571 Dist. restrs. and SS energy: 2.704 (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: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1446.758148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.758148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.388504 (E_RNA) where: Base-Base interactions energy: -982.635 where: short stacking energy: -416.003 Base-Backbone interact. energy: -0.831 local terms energy: -471.923174 where: bonds (distance) C4'-P energy: -75.599 bonds (distance) P-C4' energy: -90.841 flat angles C4'-P-C4' energy: -99.347 flat angles P-C4'-P energy: -66.488 tors. eta vs tors. theta energy: -139.648 Dist. restrs. and SS energy: 8.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1330.924225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.924225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.158755 (E_RNA) where: Base-Base interactions energy: -917.522 where: short stacking energy: -375.740 Base-Backbone interact. energy: -1.690 local terms energy: -416.946832 where: bonds (distance) C4'-P energy: -69.841 bonds (distance) P-C4' energy: -80.071 flat angles C4'-P-C4' energy: -96.402 flat angles P-C4'-P energy: -63.540 tors. eta vs tors. theta energy: -107.093 Dist. restrs. and SS energy: 5.235 (S_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: 369 Temperature: 1.100000 Total energy: -1197.655835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.655835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.715040 (E_RNA) where: Base-Base interactions energy: -785.515 where: short stacking energy: -345.623 Base-Backbone interact. energy: 0.900 local terms energy: -414.100431 where: bonds (distance) C4'-P energy: -72.015 bonds (distance) P-C4' energy: -86.527 flat angles C4'-P-C4' energy: -93.857 flat angles P-C4'-P energy: -62.217 tors. eta vs tors. theta energy: -99.485 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1054.352397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.352397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.947950 (E_RNA) where: Base-Base interactions energy: -692.265 where: short stacking energy: -280.184 Base-Backbone interact. energy: -0.868 local terms energy: -362.815564 where: bonds (distance) C4'-P energy: -70.577 bonds (distance) P-C4' energy: -82.436 flat angles C4'-P-C4' energy: -90.799 flat angles P-C4'-P energy: -54.171 tors. eta vs tors. theta energy: -64.833 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: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1036.422141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.422141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.287017 (E_RNA) where: Base-Base interactions energy: -683.373 where: short stacking energy: -297.752 Base-Backbone interact. energy: -2.413 local terms energy: -351.500466 where: bonds (distance) C4'-P energy: -61.680 bonds (distance) P-C4' energy: -74.161 flat angles C4'-P-C4' energy: -75.770 flat angles P-C4'-P energy: -54.905 tors. eta vs tors. theta energy: -84.984 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: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -972.204254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.204254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.427272 (E_RNA) where: Base-Base interactions energy: -630.906 where: short stacking energy: -275.752 Base-Backbone interact. energy: -1.164 local terms energy: -343.357799 where: bonds (distance) C4'-P energy: -61.206 bonds (distance) P-C4' energy: -74.249 flat angles C4'-P-C4' energy: -83.369 flat angles P-C4'-P energy: -52.376 tors. eta vs tors. theta energy: -72.158 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -948.542932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.542932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.987023 (E_RNA) where: Base-Base interactions energy: -619.035 where: short stacking energy: -275.558 Base-Backbone interact. energy: -1.385 local terms energy: -329.566974 where: bonds (distance) C4'-P energy: -64.336 bonds (distance) P-C4' energy: -74.605 flat angles C4'-P-C4' energy: -78.757 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -69.899 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -907.954557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.954557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.126972 (E_RNA) where: Base-Base interactions energy: -591.618 where: short stacking energy: -246.793 Base-Backbone interact. energy: -0.956 local terms energy: -316.552688 where: bonds (distance) C4'-P energy: -84.358 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -74.151 flat angles P-C4'-P energy: -43.901 tors. eta vs tors. theta energy: -59.846 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: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1499.838617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.838617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.024988 (E_RNA) where: Base-Base interactions energy: -1029.308 where: short stacking energy: -419.582 Base-Backbone interact. energy: -2.781 local terms energy: -473.936127 where: bonds (distance) C4'-P energy: -86.005 bonds (distance) P-C4' energy: -86.140 flat angles C4'-P-C4' energy: -104.353 flat angles P-C4'-P energy: -66.468 tors. eta vs tors. theta energy: -130.971 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: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1537.458436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.458436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.099955 (E_RNA) where: Base-Base interactions energy: -1077.667 where: short stacking energy: -462.078 Base-Backbone interact. energy: 6.885 local terms energy: -471.317595 where: bonds (distance) C4'-P energy: -74.347 bonds (distance) P-C4' energy: -86.479 flat angles C4'-P-C4' energy: -96.725 flat angles P-C4'-P energy: -66.200 tors. eta vs tors. theta energy: -147.567 Dist. restrs. and SS energy: 4.642 (S_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: 370 Temperature: 1.000000 Total energy: -1454.738902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.738902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.457590 (E_RNA) where: Base-Base interactions energy: -1000.711 where: short stacking energy: -423.590 Base-Backbone interact. energy: -0.763 local terms energy: -459.983529 where: bonds (distance) C4'-P energy: -71.961 bonds (distance) P-C4' energy: -86.764 flat angles C4'-P-C4' energy: -94.985 flat angles P-C4'-P energy: -67.764 tors. eta vs tors. theta energy: -138.508 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1350.785887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.785887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.625224 (E_RNA) where: Base-Base interactions energy: -942.798 where: short stacking energy: -402.485 Base-Backbone interact. energy: 0.983 local terms energy: -411.810769 where: bonds (distance) C4'-P energy: -71.614 bonds (distance) P-C4' energy: -73.914 flat angles C4'-P-C4' energy: -90.780 flat angles P-C4'-P energy: -56.527 tors. eta vs tors. theta energy: -118.975 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1177.407665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.407665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.684406 (E_RNA) where: Base-Base interactions energy: -764.365 where: short stacking energy: -349.247 Base-Backbone interact. energy: -1.070 local terms energy: -413.249400 where: bonds (distance) C4'-P energy: -82.495 bonds (distance) P-C4' energy: -85.179 flat angles C4'-P-C4' energy: -88.007 flat angles P-C4'-P energy: -56.269 tors. eta vs tors. theta energy: -101.300 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: 370 Temperature: 1.150000 Total energy: -1067.604832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.604832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.422663 (E_RNA) where: Base-Base interactions energy: -719.128 where: short stacking energy: -308.365 Base-Backbone interact. energy: 1.971 local terms energy: -354.265385 where: bonds (distance) C4'-P energy: -72.892 bonds (distance) P-C4' energy: -71.713 flat angles C4'-P-C4' energy: -81.687 flat angles P-C4'-P energy: -46.732 tors. eta vs tors. theta energy: -81.241 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1007.275518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.275518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.815565 (E_RNA) where: Base-Base interactions energy: -640.235 where: short stacking energy: -294.024 Base-Backbone interact. energy: 6.068 local terms energy: -373.648952 where: bonds (distance) C4'-P energy: -78.712 bonds (distance) P-C4' energy: -79.127 flat angles C4'-P-C4' energy: -84.012 flat angles P-C4'-P energy: -46.134 tors. eta vs tors. theta energy: -85.664 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: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -968.045263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.045263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.936369 (E_RNA) where: Base-Base interactions energy: -623.067 where: short stacking energy: -280.970 Base-Backbone interact. energy: 0.697 local terms energy: -347.565915 where: bonds (distance) C4'-P energy: -63.568 bonds (distance) P-C4' energy: -77.523 flat angles C4'-P-C4' energy: -85.526 flat angles P-C4'-P energy: -46.388 tors. eta vs tors. theta energy: -74.560 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: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -934.296058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.296058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.523992 (E_RNA) where: Base-Base interactions energy: -605.488 where: short stacking energy: -261.805 Base-Backbone interact. energy: -0.444 local terms energy: -330.591497 where: bonds (distance) C4'-P energy: -64.742 bonds (distance) P-C4' energy: -89.429 flat angles C4'-P-C4' energy: -83.242 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -64.625 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -915.211493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.211493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.740066 (E_RNA) where: Base-Base interactions energy: -589.235 where: short stacking energy: -256.792 Base-Backbone interact. energy: 1.186 local terms energy: -334.690696 where: bonds (distance) C4'-P energy: -64.705 bonds (distance) P-C4' energy: -71.078 flat angles C4'-P-C4' energy: -73.730 flat angles P-C4'-P energy: -51.631 tors. eta vs tors. theta energy: -73.546 Dist. restrs. and SS energy: 7.529 (S_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: 371 Temperature: 0.900000 Total energy: -1507.416342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.416342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.853769 (E_RNA) where: Base-Base interactions energy: -1053.681 where: short stacking energy: -440.580 Base-Backbone interact. energy: -1.384 local terms energy: -459.788301 where: bonds (distance) C4'-P energy: -72.469 bonds (distance) P-C4' energy: -75.439 flat angles C4'-P-C4' energy: -97.122 flat angles P-C4'-P energy: -74.532 tors. eta vs tors. theta energy: -140.226 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1519.491424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.491424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.673559 (E_RNA) where: Base-Base interactions energy: -1064.283 where: short stacking energy: -467.306 Base-Backbone interact. energy: -2.672 local terms energy: -458.718600 where: bonds (distance) C4'-P energy: -80.721 bonds (distance) P-C4' energy: -78.847 flat angles C4'-P-C4' energy: -100.794 flat angles P-C4'-P energy: -51.202 tors. eta vs tors. theta energy: -147.155 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1440.565808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.565808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.604383 (E_RNA) where: Base-Base interactions energy: -986.793 where: short stacking energy: -420.359 Base-Backbone interact. energy: 1.735 local terms energy: -461.546073 where: bonds (distance) C4'-P energy: -80.693 bonds (distance) P-C4' energy: -78.124 flat angles C4'-P-C4' energy: -97.809 flat angles P-C4'-P energy: -65.358 tors. eta vs tors. theta energy: -139.562 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1356.641064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.641064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.237426 (E_RNA) where: Base-Base interactions energy: -919.765 where: short stacking energy: -406.233 Base-Backbone interact. energy: -2.597 local terms energy: -436.875867 where: bonds (distance) C4'-P energy: -81.519 bonds (distance) P-C4' energy: -86.643 flat angles C4'-P-C4' energy: -88.397 flat angles P-C4'-P energy: -56.778 tors. eta vs tors. theta energy: -123.539 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1230.758308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.758308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.557290 (E_RNA) where: Base-Base interactions energy: -812.985 where: short stacking energy: -367.576 Base-Backbone interact. energy: -0.689 local terms energy: -419.882951 where: bonds (distance) C4'-P energy: -75.617 bonds (distance) P-C4' energy: -77.744 flat angles C4'-P-C4' energy: -91.716 flat angles P-C4'-P energy: -63.781 tors. eta vs tors. theta energy: -111.024 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: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1101.771304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.771304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.171983 (E_RNA) where: Base-Base interactions energy: -731.147 where: short stacking energy: -300.331 Base-Backbone interact. energy: -2.113 local terms energy: -370.911287 where: bonds (distance) C4'-P energy: -62.755 bonds (distance) P-C4' energy: -78.067 flat angles C4'-P-C4' energy: -78.674 flat angles P-C4'-P energy: -57.768 tors. eta vs tors. theta energy: -93.648 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1021.335301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.335301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.777083 (E_RNA) where: Base-Base interactions energy: -655.544 where: short stacking energy: -296.342 Base-Backbone interact. energy: -1.038 local terms energy: -365.195272 where: bonds (distance) C4'-P energy: -64.993 bonds (distance) P-C4' energy: -85.471 flat angles C4'-P-C4' energy: -74.780 flat angles P-C4'-P energy: -56.206 tors. eta vs tors. theta energy: -83.745 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: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -977.188931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.188931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.320328 (E_RNA) where: Base-Base interactions energy: -622.908 where: short stacking energy: -271.302 Base-Backbone interact. energy: -2.086 local terms energy: -354.326060 where: bonds (distance) C4'-P energy: -69.381 bonds (distance) P-C4' energy: -81.615 flat angles C4'-P-C4' energy: -81.425 flat angles P-C4'-P energy: -47.820 tors. eta vs tors. theta energy: -74.086 Dist. restrs. and SS energy: 2.131 (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: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -940.960447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.960447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.542746 (E_RNA) where: Base-Base interactions energy: -624.618 where: short stacking energy: -253.271 Base-Backbone interact. energy: 3.395 local terms energy: -321.320226 where: bonds (distance) C4'-P energy: -74.317 bonds (distance) P-C4' energy: -70.040 flat angles C4'-P-C4' energy: -73.963 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -70.441 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: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -892.431149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.431149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.634671 (E_RNA) where: Base-Base interactions energy: -572.681 where: short stacking energy: -246.697 Base-Backbone interact. energy: 1.107 local terms energy: -323.060146 where: bonds (distance) C4'-P energy: -61.601 bonds (distance) P-C4' energy: -67.067 flat angles C4'-P-C4' energy: -77.396 flat angles P-C4'-P energy: -57.904 tors. eta vs tors. theta energy: -59.092 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1555.041205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.041205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.047020 (E_RNA) where: Base-Base interactions energy: -1071.656 where: short stacking energy: -445.213 Base-Backbone interact. energy: 0.066 local terms energy: -486.457503 where: bonds (distance) C4'-P energy: -88.435 bonds (distance) P-C4' energy: -93.473 flat angles C4'-P-C4' energy: -107.089 flat angles P-C4'-P energy: -55.818 tors. eta vs tors. theta energy: -141.642 Dist. restrs. and SS energy: 3.006 (S_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: 372 Temperature: 0.950000 Total energy: -1494.372603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.372603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.155062 (E_RNA) where: Base-Base interactions energy: -1028.899 where: short stacking energy: -424.522 Base-Backbone interact. energy: -1.510 local terms energy: -472.745500 where: bonds (distance) C4'-P energy: -85.127 bonds (distance) P-C4' energy: -87.015 flat angles C4'-P-C4' energy: -88.490 flat angles P-C4'-P energy: -77.774 tors. eta vs tors. theta energy: -134.340 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1450.508557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.508557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.287447 (E_RNA) where: Base-Base interactions energy: -981.509 where: short stacking energy: -428.530 Base-Backbone interact. energy: -1.128 local terms energy: -475.650602 where: bonds (distance) C4'-P energy: -92.146 bonds (distance) P-C4' energy: -93.198 flat angles C4'-P-C4' energy: -88.455 flat angles P-C4'-P energy: -64.642 tors. eta vs tors. theta energy: -137.209 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1366.779366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.779366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.857852 (E_RNA) where: Base-Base interactions energy: -950.693 where: short stacking energy: -385.978 Base-Backbone interact. energy: 4.089 local terms energy: -428.254215 where: bonds (distance) C4'-P energy: -79.381 bonds (distance) P-C4' energy: -89.043 flat angles C4'-P-C4' energy: -84.686 flat angles P-C4'-P energy: -64.167 tors. eta vs tors. theta energy: -110.978 Dist. restrs. and SS energy: 8.078 (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: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1259.725569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.725569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.474215 (E_RNA) where: Base-Base interactions energy: -862.050 where: short stacking energy: -384.412 Base-Backbone interact. energy: 1.456 local terms energy: -401.879847 where: bonds (distance) C4'-P energy: -79.848 bonds (distance) P-C4' energy: -76.774 flat angles C4'-P-C4' energy: -70.862 flat angles P-C4'-P energy: -56.843 tors. eta vs tors. theta energy: -117.551 Dist. restrs. and SS energy: 2.749 (S_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: 372 Temperature: 1.150000 Total energy: -1124.796679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.796679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.455712 (E_RNA) where: Base-Base interactions energy: -735.259 where: short stacking energy: -309.459 Base-Backbone interact. energy: 0.159 local terms energy: -391.355624 where: bonds (distance) C4'-P energy: -74.767 bonds (distance) P-C4' energy: -84.186 flat angles C4'-P-C4' energy: -83.415 flat angles P-C4'-P energy: -61.218 tors. eta vs tors. theta energy: -87.770 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1015.655663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.655663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.879790 (E_RNA) where: Base-Base interactions energy: -648.549 where: short stacking energy: -308.799 Base-Backbone interact. energy: -3.112 local terms energy: -368.218557 where: bonds (distance) C4'-P energy: -65.245 bonds (distance) P-C4' energy: -83.369 flat angles C4'-P-C4' energy: -86.897 flat angles P-C4'-P energy: -49.551 tors. eta vs tors. theta energy: -83.157 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -990.175266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.175266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.188408 (E_RNA) where: Base-Base interactions energy: -629.740 where: short stacking energy: -272.915 Base-Backbone interact. energy: -2.789 local terms energy: -358.659793 where: bonds (distance) C4'-P energy: -75.172 bonds (distance) P-C4' energy: -69.444 flat angles C4'-P-C4' energy: -91.160 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -80.752 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: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -939.035304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.035304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.299529 (E_RNA) where: Base-Base interactions energy: -607.372 where: short stacking energy: -277.846 Base-Backbone interact. energy: 4.182 local terms energy: -338.109781 where: bonds (distance) C4'-P energy: -56.613 bonds (distance) P-C4' energy: -71.802 flat angles C4'-P-C4' energy: -88.259 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -77.815 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -851.416082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.416082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.259544 (E_RNA) where: Base-Base interactions energy: -578.601 where: short stacking energy: -250.596 Base-Backbone interact. energy: 1.372 local terms energy: -281.029808 where: bonds (distance) C4'-P energy: -54.275 bonds (distance) P-C4' energy: -66.550 flat angles C4'-P-C4' energy: -61.809 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -53.373 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1544.768260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.768260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.217054 (E_RNA) where: Base-Base interactions energy: -1063.704 where: short stacking energy: -441.824 Base-Backbone interact. energy: -0.495 local terms energy: -485.018255 where: bonds (distance) C4'-P energy: -89.372 bonds (distance) P-C4' energy: -87.757 flat angles C4'-P-C4' energy: -100.514 flat angles P-C4'-P energy: -66.756 tors. eta vs tors. theta energy: -140.619 Dist. restrs. and SS energy: 4.449 (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: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1491.463077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.463077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.777047 (E_RNA) where: Base-Base interactions energy: -1027.710 where: short stacking energy: -449.727 Base-Backbone interact. energy: -0.346 local terms energy: -469.721108 where: bonds (distance) C4'-P energy: -78.301 bonds (distance) P-C4' energy: -76.281 flat angles C4'-P-C4' energy: -103.752 flat angles P-C4'-P energy: -69.461 tors. eta vs tors. theta energy: -141.926 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1424.569717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.569717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.594804 (E_RNA) where: Base-Base interactions energy: -982.298 where: short stacking energy: -422.439 Base-Backbone interact. energy: -0.813 local terms energy: -451.483269 where: bonds (distance) C4'-P energy: -77.356 bonds (distance) P-C4' energy: -81.113 flat angles C4'-P-C4' energy: -96.334 flat angles P-C4'-P energy: -60.114 tors. eta vs tors. theta energy: -136.566 Dist. restrs. and SS energy: 10.025 (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: 373 Temperature: 1.050000 Total energy: -1343.852813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.852813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.256970 (E_RNA) where: Base-Base interactions energy: -934.227 where: short stacking energy: -403.011 Base-Backbone interact. energy: 2.315 local terms energy: -415.344824 where: bonds (distance) C4'-P energy: -78.705 bonds (distance) P-C4' energy: -73.725 flat angles C4'-P-C4' energy: -86.418 flat angles P-C4'-P energy: -61.309 tors. eta vs tors. theta energy: -115.187 Dist. restrs. and SS energy: 3.404 (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: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1227.874735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.874735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.068158 (E_RNA) where: Base-Base interactions energy: -820.908 where: short stacking energy: -374.483 Base-Backbone interact. energy: -1.167 local terms energy: -406.993333 where: bonds (distance) C4'-P energy: -67.548 bonds (distance) P-C4' energy: -79.842 flat angles C4'-P-C4' energy: -86.085 flat angles P-C4'-P energy: -62.497 tors. eta vs tors. theta energy: -111.022 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: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1159.663514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.663514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.410963 (E_RNA) where: Base-Base interactions energy: -765.912 where: short stacking energy: -302.734 Base-Backbone interact. energy: -0.675 local terms energy: -394.824611 where: bonds (distance) C4'-P energy: -80.081 bonds (distance) P-C4' energy: -83.911 flat angles C4'-P-C4' energy: -84.034 flat angles P-C4'-P energy: -48.878 tors. eta vs tors. theta energy: -97.920 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: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1033.531731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.531731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.562087 (E_RNA) where: Base-Base interactions energy: -683.709 where: short stacking energy: -292.200 Base-Backbone interact. energy: 1.239 local terms energy: -354.092900 where: bonds (distance) C4'-P energy: -74.580 bonds (distance) P-C4' energy: -77.140 flat angles C4'-P-C4' energy: -74.898 flat angles P-C4'-P energy: -55.191 tors. eta vs tors. theta energy: -72.284 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -960.093199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.093199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.710965 (E_RNA) where: Base-Base interactions energy: -631.240 where: short stacking energy: -275.474 Base-Backbone interact. energy: -1.360 local terms energy: -329.110527 where: bonds (distance) C4'-P energy: -67.444 bonds (distance) P-C4' energy: -68.538 flat angles C4'-P-C4' energy: -76.146 flat angles P-C4'-P energy: -50.422 tors. eta vs tors. theta energy: -66.561 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -954.573908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.573908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.761955 (E_RNA) where: Base-Base interactions energy: -601.642 where: short stacking energy: -260.747 Base-Backbone interact. energy: -0.392 local terms energy: -355.728423 where: bonds (distance) C4'-P energy: -79.759 bonds (distance) P-C4' energy: -87.149 flat angles C4'-P-C4' energy: -72.901 flat angles P-C4'-P energy: -49.550 tors. eta vs tors. theta energy: -66.370 Dist. restrs. and SS energy: 3.188 (S_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: 373 Temperature: 1.350000 Total energy: -853.042927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.042927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.128388 (E_RNA) where: Base-Base interactions energy: -550.004 where: short stacking energy: -247.466 Base-Backbone interact. energy: 2.595 local terms energy: -310.719151 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -73.646 flat angles C4'-P-C4' energy: -75.975 flat angles P-C4'-P energy: -47.223 tors. eta vs tors. theta energy: -59.803 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1556.244903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.244903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.386244 (E_RNA) where: Base-Base interactions energy: -1074.710 where: short stacking energy: -447.619 Base-Backbone interact. energy: -2.652 local terms energy: -483.023779 where: bonds (distance) C4'-P energy: -85.413 bonds (distance) P-C4' energy: -89.362 flat angles C4'-P-C4' energy: -105.341 flat angles P-C4'-P energy: -65.938 tors. eta vs tors. theta energy: -136.969 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1450.817181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.817181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.249095 (E_RNA) where: Base-Base interactions energy: -1001.978 where: short stacking energy: -421.595 Base-Backbone interact. energy: 0.040 local terms energy: -455.310386 where: bonds (distance) C4'-P energy: -93.800 bonds (distance) P-C4' energy: -75.662 flat angles C4'-P-C4' energy: -94.374 flat angles P-C4'-P energy: -54.574 tors. eta vs tors. theta energy: -136.900 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1408.168833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.168833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.426516 (E_RNA) where: Base-Base interactions energy: -974.310 where: short stacking energy: -412.195 Base-Backbone interact. energy: -0.306 local terms energy: -442.810646 where: bonds (distance) C4'-P energy: -70.038 bonds (distance) P-C4' energy: -81.263 flat angles C4'-P-C4' energy: -88.589 flat angles P-C4'-P energy: -69.404 tors. eta vs tors. theta energy: -133.515 Dist. restrs. and SS energy: 9.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1319.262776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.262776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.479845 (E_RNA) where: Base-Base interactions energy: -914.576 where: short stacking energy: -385.356 Base-Backbone interact. energy: -1.137 local terms energy: -407.766086 where: bonds (distance) C4'-P energy: -66.043 bonds (distance) P-C4' energy: -75.012 flat angles C4'-P-C4' energy: -88.819 flat angles P-C4'-P energy: -60.445 tors. eta vs tors. theta energy: -117.447 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1260.273649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.273649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.427294 (E_RNA) where: Base-Base interactions energy: -870.035 where: short stacking energy: -393.520 Base-Backbone interact. energy: -0.414 local terms energy: -390.978118 where: bonds (distance) C4'-P energy: -76.532 bonds (distance) P-C4' energy: -59.680 flat angles C4'-P-C4' energy: -83.115 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -123.394 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1076.151775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.151775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.432544 (E_RNA) where: Base-Base interactions energy: -705.385 where: short stacking energy: -325.682 Base-Backbone interact. energy: -1.540 local terms energy: -370.507462 where: bonds (distance) C4'-P energy: -72.318 bonds (distance) P-C4' energy: -87.637 flat angles C4'-P-C4' energy: -80.839 flat angles P-C4'-P energy: -54.919 tors. eta vs tors. theta energy: -74.796 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1018.273295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.273295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.481203 (E_RNA) where: Base-Base interactions energy: -660.729 where: short stacking energy: -296.265 Base-Backbone interact. energy: -1.442 local terms energy: -360.309840 where: bonds (distance) C4'-P energy: -71.958 bonds (distance) P-C4' energy: -85.397 flat angles C4'-P-C4' energy: -74.211 flat angles P-C4'-P energy: -46.963 tors. eta vs tors. theta energy: -81.781 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -971.812543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.812543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.682518 (E_RNA) where: Base-Base interactions energy: -615.951 where: short stacking energy: -263.895 Base-Backbone interact. energy: -1.370 local terms energy: -355.361181 where: bonds (distance) C4'-P energy: -75.822 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -80.940 flat angles P-C4'-P energy: -64.726 tors. eta vs tors. theta energy: -60.512 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: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -960.882777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.882777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.328173 (E_RNA) where: Base-Base interactions energy: -633.739 where: short stacking energy: -279.879 Base-Backbone interact. energy: -1.311 local terms energy: -328.278929 where: bonds (distance) C4'-P energy: -69.359 bonds (distance) P-C4' energy: -64.060 flat angles C4'-P-C4' energy: -81.505 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -79.578 Dist. restrs. and SS energy: 2.445 (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: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -850.887780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.887780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.308900 (E_RNA) where: Base-Base interactions energy: -558.622 where: short stacking energy: -246.554 Base-Backbone interact. energy: -3.999 local terms energy: -295.687694 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -70.997 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -45.586 tors. eta vs tors. theta energy: -59.920 Dist. restrs. and SS energy: 7.421 (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: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1534.632858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.632858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.229885 (E_RNA) where: Base-Base interactions energy: -1054.789 where: short stacking energy: -441.732 Base-Backbone interact. energy: -2.024 local terms energy: -482.416776 where: bonds (distance) C4'-P energy: -85.598 bonds (distance) P-C4' energy: -84.171 flat angles C4'-P-C4' energy: -94.825 flat angles P-C4'-P energy: -76.307 tors. eta vs tors. theta energy: -141.517 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1448.440803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.440803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.431426 (E_RNA) where: Base-Base interactions energy: -977.778 where: short stacking energy: -427.703 Base-Backbone interact. energy: -1.596 local terms energy: -475.057444 where: bonds (distance) C4'-P energy: -90.673 bonds (distance) P-C4' energy: -75.637 flat angles C4'-P-C4' energy: -99.725 flat angles P-C4'-P energy: -65.362 tors. eta vs tors. theta energy: -143.661 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1423.957429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.957429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.760894 (E_RNA) where: Base-Base interactions energy: -978.678 where: short stacking energy: -406.825 Base-Backbone interact. energy: 0.667 local terms energy: -453.749850 where: bonds (distance) C4'-P energy: -67.729 bonds (distance) P-C4' energy: -89.310 flat angles C4'-P-C4' energy: -97.857 flat angles P-C4'-P energy: -65.629 tors. eta vs tors. theta energy: -133.226 Dist. restrs. and SS energy: 7.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1320.323283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.323283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.158858 (E_RNA) where: Base-Base interactions energy: -894.081 where: short stacking energy: -384.590 Base-Backbone interact. energy: -2.036 local terms energy: -429.041877 where: bonds (distance) C4'-P energy: -76.336 bonds (distance) P-C4' energy: -96.874 flat angles C4'-P-C4' energy: -87.013 flat angles P-C4'-P energy: -54.989 tors. eta vs tors. theta energy: -113.830 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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1263.337151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.337151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.026355 (E_RNA) where: Base-Base interactions energy: -847.262 where: short stacking energy: -383.708 Base-Backbone interact. energy: -1.591 local terms energy: -417.173505 where: bonds (distance) C4'-P energy: -73.460 bonds (distance) P-C4' energy: -78.561 flat angles C4'-P-C4' energy: -82.288 flat angles P-C4'-P energy: -57.750 tors. eta vs tors. theta energy: -125.115 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1068.272186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.272186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.397540 (E_RNA) where: Base-Base interactions energy: -689.109 where: short stacking energy: -312.442 Base-Backbone interact. energy: 1.529 local terms energy: -386.817677 where: bonds (distance) C4'-P energy: -71.417 bonds (distance) P-C4' energy: -78.665 flat angles C4'-P-C4' energy: -92.957 flat angles P-C4'-P energy: -60.726 tors. eta vs tors. theta energy: -83.052 Dist. restrs. and SS energy: 6.125 (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: 375 Temperature: 1.200000 Total energy: -1017.042581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.042581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.569139 (E_RNA) where: Base-Base interactions energy: -657.245 where: short stacking energy: -305.438 Base-Backbone interact. energy: -0.160 local terms energy: -362.163931 where: bonds (distance) C4'-P energy: -70.540 bonds (distance) P-C4' energy: -77.267 flat angles C4'-P-C4' energy: -84.667 flat angles P-C4'-P energy: -45.316 tors. eta vs tors. theta energy: -84.373 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: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -967.817916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.817916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.189634 (E_RNA) where: Base-Base interactions energy: -630.692 where: short stacking energy: -285.744 Base-Backbone interact. energy: 0.256 local terms energy: -338.753975 where: bonds (distance) C4'-P energy: -71.907 bonds (distance) P-C4' energy: -60.617 flat angles C4'-P-C4' energy: -76.570 flat angles P-C4'-P energy: -56.236 tors. eta vs tors. theta energy: -73.423 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: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -943.005978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.005978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.583940 (E_RNA) where: Base-Base interactions energy: -606.838 where: short stacking energy: -269.368 Base-Backbone interact. energy: 1.024 local terms energy: -338.770527 where: bonds (distance) C4'-P energy: -69.464 bonds (distance) P-C4' energy: -86.989 flat angles C4'-P-C4' energy: -67.640 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -81.183 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -860.320534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.320534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.599959 (E_RNA) where: Base-Base interactions energy: -565.223 where: short stacking energy: -245.119 Base-Backbone interact. energy: 3.917 local terms energy: -302.294316 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -78.121 flat angles C4'-P-C4' energy: -80.161 flat angles P-C4'-P energy: -44.352 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1566.195078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.195078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.928732 (E_RNA) where: Base-Base interactions energy: -1082.713 where: short stacking energy: -456.174 Base-Backbone interact. energy: -2.254 local terms energy: -485.961315 where: bonds (distance) C4'-P energy: -88.730 bonds (distance) P-C4' energy: -85.524 flat angles C4'-P-C4' energy: -93.993 flat angles P-C4'-P energy: -71.914 tors. eta vs tors. theta energy: -145.800 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: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1447.433136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.433136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.403925 (E_RNA) where: Base-Base interactions energy: -994.220 where: short stacking energy: -412.362 Base-Backbone interact. energy: -1.208 local terms energy: -457.976238 where: bonds (distance) C4'-P energy: -88.751 bonds (distance) P-C4' energy: -78.410 flat angles C4'-P-C4' energy: -97.872 flat angles P-C4'-P energy: -59.827 tors. eta vs tors. theta energy: -133.117 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1414.191041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.191041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.998764 (E_RNA) where: Base-Base interactions energy: -994.141 where: short stacking energy: -408.284 Base-Backbone interact. energy: -1.144 local terms energy: -424.713170 where: bonds (distance) C4'-P energy: -68.652 bonds (distance) P-C4' energy: -80.383 flat angles C4'-P-C4' energy: -87.923 flat angles P-C4'-P energy: -64.161 tors. eta vs tors. theta energy: -123.595 Dist. restrs. and SS energy: 5.808 (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: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1351.295969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.295969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.537082 (E_RNA) where: Base-Base interactions energy: -922.707 where: short stacking energy: -376.811 Base-Backbone interact. energy: -2.954 local terms energy: -433.876017 where: bonds (distance) C4'-P energy: -73.255 bonds (distance) P-C4' energy: -87.498 flat angles C4'-P-C4' energy: -102.648 flat angles P-C4'-P energy: -57.871 tors. eta vs tors. theta energy: -112.603 Dist. restrs. and SS energy: 8.241 (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: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1215.071389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.071389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.587980 (E_RNA) where: Base-Base interactions energy: -801.815 where: short stacking energy: -351.557 Base-Backbone interact. energy: 0.711 local terms energy: -416.484466 where: bonds (distance) C4'-P energy: -78.522 bonds (distance) P-C4' energy: -93.695 flat angles C4'-P-C4' energy: -84.650 flat angles P-C4'-P energy: -54.623 tors. eta vs tors. theta energy: -104.994 Dist. restrs. and SS energy: 2.517 (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: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1062.844752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.844752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.464854 (E_RNA) where: Base-Base interactions energy: -711.214 where: short stacking energy: -300.886 Base-Backbone interact. energy: -0.923 local terms energy: -353.328069 where: bonds (distance) C4'-P energy: -67.845 bonds (distance) P-C4' energy: -59.718 flat angles C4'-P-C4' energy: -80.175 flat angles P-C4'-P energy: -60.032 tors. eta vs tors. theta energy: -85.559 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1018.724138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.724138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.821034 (E_RNA) where: Base-Base interactions energy: -662.941 where: short stacking energy: -299.686 Base-Backbone interact. energy: -0.473 local terms energy: -358.407950 where: bonds (distance) C4'-P energy: -70.434 bonds (distance) P-C4' energy: -78.766 flat angles C4'-P-C4' energy: -89.056 flat angles P-C4'-P energy: -46.374 tors. eta vs tors. theta energy: -73.778 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -955.037484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.037484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.957488 (E_RNA) where: Base-Base interactions energy: -593.492 where: short stacking energy: -266.477 Base-Backbone interact. energy: -0.964 local terms energy: -362.500721 where: bonds (distance) C4'-P energy: -66.170 bonds (distance) P-C4' energy: -77.262 flat angles C4'-P-C4' energy: -89.599 flat angles P-C4'-P energy: -52.694 tors. eta vs tors. theta energy: -76.776 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -949.827362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.827362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.915470 (E_RNA) where: Base-Base interactions energy: -613.087 where: short stacking energy: -263.416 Base-Backbone interact. energy: -1.012 local terms energy: -337.816065 where: bonds (distance) C4'-P energy: -80.295 bonds (distance) P-C4' energy: -62.998 flat angles C4'-P-C4' energy: -78.089 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -77.045 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -884.552999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.552999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.710464 (E_RNA) where: Base-Base interactions energy: -572.390 where: short stacking energy: -254.889 Base-Backbone interact. energy: -1.836 local terms energy: -314.483914 where: bonds (distance) C4'-P energy: -75.315 bonds (distance) P-C4' energy: -58.622 flat angles C4'-P-C4' energy: -69.513 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -68.641 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: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1546.870876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.870876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.108168 (E_RNA) where: Base-Base interactions energy: -1080.244 where: short stacking energy: -440.476 Base-Backbone interact. energy: -1.200 local terms energy: -469.664835 where: bonds (distance) C4'-P energy: -85.502 bonds (distance) P-C4' energy: -83.179 flat angles C4'-P-C4' energy: -99.305 flat angles P-C4'-P energy: -61.909 tors. eta vs tors. theta energy: -139.770 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1454.777141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.777141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.691879 (E_RNA) where: Base-Base interactions energy: -1012.363 where: short stacking energy: -428.817 Base-Backbone interact. energy: -1.558 local terms energy: -445.771230 where: bonds (distance) C4'-P energy: -82.793 bonds (distance) P-C4' energy: -74.298 flat angles C4'-P-C4' energy: -93.305 flat angles P-C4'-P energy: -68.979 tors. eta vs tors. theta energy: -126.396 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: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1424.754367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.754367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.609124 (E_RNA) where: Base-Base interactions energy: -972.988 where: short stacking energy: -410.901 Base-Backbone interact. energy: -1.887 local terms energy: -456.734266 where: bonds (distance) C4'-P energy: -89.006 bonds (distance) P-C4' energy: -76.570 flat angles C4'-P-C4' energy: -95.819 flat angles P-C4'-P energy: -67.309 tors. eta vs tors. theta energy: -128.030 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1324.010112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.010112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.696431 (E_RNA) where: Base-Base interactions energy: -902.641 where: short stacking energy: -387.340 Base-Backbone interact. energy: -2.944 local terms energy: -420.111546 where: bonds (distance) C4'-P energy: -70.966 bonds (distance) P-C4' energy: -81.446 flat angles C4'-P-C4' energy: -89.084 flat angles P-C4'-P energy: -60.879 tors. eta vs tors. theta energy: -117.736 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: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1192.967102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.967102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.381347 (E_RNA) where: Base-Base interactions energy: -806.055 where: short stacking energy: -349.396 Base-Backbone interact. energy: 0.394 local terms energy: -389.720562 where: bonds (distance) C4'-P energy: -79.294 bonds (distance) P-C4' energy: -81.143 flat angles C4'-P-C4' energy: -89.770 flat angles P-C4'-P energy: -51.801 tors. eta vs tors. theta energy: -87.712 Dist. restrs. and SS energy: 2.414 (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: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1091.123814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.123814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.358304 (E_RNA) where: Base-Base interactions energy: -707.064 where: short stacking energy: -300.539 Base-Backbone interact. energy: -0.298 local terms energy: -385.995649 where: bonds (distance) C4'-P energy: -68.544 bonds (distance) P-C4' energy: -82.528 flat angles C4'-P-C4' energy: -86.190 flat angles P-C4'-P energy: -66.406 tors. eta vs tors. theta energy: -82.327 Dist. restrs. and SS energy: 2.234 (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: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1017.902370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.902370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.795419 (E_RNA) where: Base-Base interactions energy: -659.998 where: short stacking energy: -301.196 Base-Backbone interact. energy: -2.280 local terms energy: -358.517550 where: bonds (distance) C4'-P energy: -73.874 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -82.489 flat angles P-C4'-P energy: -57.365 tors. eta vs tors. theta energy: -87.548 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -980.070937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.070937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.164469 (E_RNA) where: Base-Base interactions energy: -640.036 where: short stacking energy: -272.982 Base-Backbone interact. energy: 0.096 local terms energy: -345.225116 where: bonds (distance) C4'-P energy: -77.874 bonds (distance) P-C4' energy: -68.108 flat angles C4'-P-C4' energy: -79.972 flat angles P-C4'-P energy: -52.875 tors. eta vs tors. theta energy: -66.395 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -920.109606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.109606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.098595 (E_RNA) where: Base-Base interactions energy: -591.725 where: short stacking energy: -262.960 Base-Backbone interact. energy: -0.674 local terms energy: -328.699670 where: bonds (distance) C4'-P energy: -73.538 bonds (distance) P-C4' energy: -68.637 flat angles C4'-P-C4' energy: -79.543 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -64.863 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: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -865.519781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.519781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.387478 (E_RNA) where: Base-Base interactions energy: -577.800 where: short stacking energy: -244.645 Base-Backbone interact. energy: -2.135 local terms energy: -288.452097 where: bonds (distance) C4'-P energy: -71.968 bonds (distance) P-C4' energy: -60.865 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1554.373258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.373258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.850656 (E_RNA) where: Base-Base interactions energy: -1071.531 where: short stacking energy: -434.135 Base-Backbone interact. energy: -0.754 local terms energy: -485.565400 where: bonds (distance) C4'-P energy: -82.480 bonds (distance) P-C4' energy: -81.250 flat angles C4'-P-C4' energy: -107.542 flat angles P-C4'-P energy: -80.642 tors. eta vs tors. theta energy: -133.651 Dist. restrs. and SS energy: 3.477 (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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1443.791898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.791898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.254474 (E_RNA) where: Base-Base interactions energy: -971.430 where: short stacking energy: -422.014 Base-Backbone interact. energy: -0.775 local terms energy: -478.049507 where: bonds (distance) C4'-P energy: -88.280 bonds (distance) P-C4' energy: -87.845 flat angles C4'-P-C4' energy: -87.014 flat angles P-C4'-P energy: -70.468 tors. eta vs tors. theta energy: -144.443 Dist. restrs. and SS energy: 6.463 (S_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: 378 Temperature: 1.000000 Total energy: -1434.673149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.673149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.979709 (E_RNA) where: Base-Base interactions energy: -967.657 where: short stacking energy: -402.778 Base-Backbone interact. energy: -3.568 local terms energy: -469.754447 where: bonds (distance) C4'-P energy: -74.122 bonds (distance) P-C4' energy: -87.381 flat angles C4'-P-C4' energy: -109.077 flat angles P-C4'-P energy: -61.870 tors. eta vs tors. theta energy: -137.305 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1302.494785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.494785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.192102 (E_RNA) where: Base-Base interactions energy: -878.188 where: short stacking energy: -378.420 Base-Backbone interact. energy: -0.316 local terms energy: -433.687956 where: bonds (distance) C4'-P energy: -69.502 bonds (distance) P-C4' energy: -84.123 flat angles C4'-P-C4' energy: -96.541 flat angles P-C4'-P energy: -66.024 tors. eta vs tors. theta energy: -117.498 Dist. restrs. and SS energy: 9.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1190.498550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.498550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.806538 (E_RNA) where: Base-Base interactions energy: -795.279 where: short stacking energy: -339.670 Base-Backbone interact. energy: -0.945 local terms energy: -395.582192 where: bonds (distance) C4'-P energy: -75.901 bonds (distance) P-C4' energy: -69.167 flat angles C4'-P-C4' energy: -83.693 flat angles P-C4'-P energy: -62.598 tors. eta vs tors. theta energy: -104.224 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: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1090.720448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.720448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.115801 (E_RNA) where: Base-Base interactions energy: -705.576 where: short stacking energy: -310.168 Base-Backbone interact. energy: -3.605 local terms energy: -383.935473 where: bonds (distance) C4'-P energy: -63.698 bonds (distance) P-C4' energy: -79.566 flat angles C4'-P-C4' energy: -93.114 flat angles P-C4'-P energy: -52.514 tors. eta vs tors. theta energy: -95.043 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1043.868229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.868229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.838467 (E_RNA) where: Base-Base interactions energy: -685.805 where: short stacking energy: -297.903 Base-Backbone interact. energy: -0.611 local terms energy: -359.422346 where: bonds (distance) C4'-P energy: -76.901 bonds (distance) P-C4' energy: -69.234 flat angles C4'-P-C4' energy: -72.383 flat angles P-C4'-P energy: -61.017 tors. eta vs tors. theta energy: -79.888 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: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -950.108325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.108325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.253627 (E_RNA) where: Base-Base interactions energy: -613.465 where: short stacking energy: -256.864 Base-Backbone interact. energy: 2.218 local terms energy: -341.006229 where: bonds (distance) C4'-P energy: -77.704 bonds (distance) P-C4' energy: -73.832 flat angles C4'-P-C4' energy: -78.074 flat angles P-C4'-P energy: -49.284 tors. eta vs tors. theta energy: -62.112 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -885.484708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.484708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.140486 (E_RNA) where: Base-Base interactions energy: -574.162 where: short stacking energy: -249.290 Base-Backbone interact. energy: -1.040 local terms energy: -316.938106 where: bonds (distance) C4'-P energy: -80.983 bonds (distance) P-C4' energy: -63.659 flat angles C4'-P-C4' energy: -66.792 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -67.656 Dist. restrs. and SS energy: 6.656 (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: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -847.069789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.069789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.254408 (E_RNA) where: Base-Base interactions energy: -546.672 where: short stacking energy: -235.177 Base-Backbone interact. energy: -0.950 local terms energy: -301.632555 where: bonds (distance) C4'-P energy: -62.940 bonds (distance) P-C4' energy: -59.178 flat angles C4'-P-C4' energy: -84.567 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -53.595 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1551.049749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.049749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.900907 (E_RNA) where: Base-Base interactions energy: -1048.426 where: short stacking energy: -451.656 Base-Backbone interact. energy: -1.861 local terms energy: -503.613615 where: bonds (distance) C4'-P energy: -97.342 bonds (distance) P-C4' energy: -95.882 flat angles C4'-P-C4' energy: -97.949 flat angles P-C4'-P energy: -71.279 tors. eta vs tors. theta energy: -141.162 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1462.945221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.945221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.773549 (E_RNA) where: Base-Base interactions energy: -995.101 where: short stacking energy: -441.818 Base-Backbone interact. energy: -0.439 local terms energy: -474.233521 where: bonds (distance) C4'-P energy: -90.967 bonds (distance) P-C4' energy: -75.191 flat angles C4'-P-C4' energy: -97.677 flat angles P-C4'-P energy: -64.461 tors. eta vs tors. theta energy: -145.937 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1429.190191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.190191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.428751 (E_RNA) where: Base-Base interactions energy: -982.963 where: short stacking energy: -421.724 Base-Backbone interact. energy: -0.993 local terms energy: -448.472693 where: bonds (distance) C4'-P energy: -85.711 bonds (distance) P-C4' energy: -83.771 flat angles C4'-P-C4' energy: -80.106 flat angles P-C4'-P energy: -66.197 tors. eta vs tors. theta energy: -132.687 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1301.723536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.723536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.757863 (E_RNA) where: Base-Base interactions energy: -868.511 where: short stacking energy: -375.551 Base-Backbone interact. energy: -2.913 local terms energy: -436.334719 where: bonds (distance) C4'-P energy: -74.055 bonds (distance) P-C4' energy: -72.215 flat angles C4'-P-C4' energy: -106.358 flat angles P-C4'-P energy: -73.087 tors. eta vs tors. theta energy: -110.620 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1215.791314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.791314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.760910 (E_RNA) where: Base-Base interactions energy: -806.139 where: short stacking energy: -342.742 Base-Backbone interact. energy: -1.393 local terms energy: -410.229402 where: bonds (distance) C4'-P energy: -86.836 bonds (distance) P-C4' energy: -80.837 flat angles C4'-P-C4' energy: -86.134 flat angles P-C4'-P energy: -43.462 tors. eta vs tors. theta energy: -112.960 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: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1089.243484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.243484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.527061 (E_RNA) where: Base-Base interactions energy: -727.431 where: short stacking energy: -326.264 Base-Backbone interact. energy: -1.886 local terms energy: -365.209153 where: bonds (distance) C4'-P energy: -68.761 bonds (distance) P-C4' energy: -74.670 flat angles C4'-P-C4' energy: -90.121 flat angles P-C4'-P energy: -48.663 tors. eta vs tors. theta energy: -82.994 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1018.128555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.128555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.057474 (E_RNA) where: Base-Base interactions energy: -673.580 where: short stacking energy: -290.174 Base-Backbone interact. energy: -0.446 local terms energy: -346.031046 where: bonds (distance) C4'-P energy: -72.214 bonds (distance) P-C4' energy: -65.700 flat angles C4'-P-C4' energy: -75.911 flat angles P-C4'-P energy: -58.400 tors. eta vs tors. theta energy: -73.805 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -921.411245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.411245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.905023 (E_RNA) where: Base-Base interactions energy: -616.332 where: short stacking energy: -273.258 Base-Backbone interact. energy: -1.580 local terms energy: -310.992267 where: bonds (distance) C4'-P energy: -70.061 bonds (distance) P-C4' energy: -75.420 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -68.436 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: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -927.385057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.385057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.779267 (E_RNA) where: Base-Base interactions energy: -630.269 where: short stacking energy: -253.125 Base-Backbone interact. energy: 0.045 local terms energy: -301.555123 where: bonds (distance) C4'-P energy: -58.214 bonds (distance) P-C4' energy: -73.290 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -65.770 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: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -841.168682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.168682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.290766 (E_RNA) where: Base-Base interactions energy: -544.023 where: short stacking energy: -233.235 Base-Backbone interact. energy: 2.163 local terms energy: -304.431217 where: bonds (distance) C4'-P energy: -75.471 bonds (distance) P-C4' energy: -69.250 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -48.435 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1556.268830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.268830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.675843 (E_RNA) where: Base-Base interactions energy: -1081.883 where: short stacking energy: -456.028 Base-Backbone interact. energy: 0.410 local terms energy: -479.203230 where: bonds (distance) C4'-P energy: -78.372 bonds (distance) P-C4' energy: -81.627 flat angles C4'-P-C4' energy: -103.602 flat angles P-C4'-P energy: -75.749 tors. eta vs tors. theta energy: -139.854 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1471.675048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.675048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.787623 (E_RNA) where: Base-Base interactions energy: -1010.239 where: short stacking energy: -422.176 Base-Backbone interact. energy: -1.194 local terms energy: -467.354553 where: bonds (distance) C4'-P energy: -92.962 bonds (distance) P-C4' energy: -77.436 flat angles C4'-P-C4' energy: -97.746 flat angles P-C4'-P energy: -63.738 tors. eta vs tors. theta energy: -135.471 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1433.678433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.678433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.559726 (E_RNA) where: Base-Base interactions energy: -988.899 where: short stacking energy: -439.624 Base-Backbone interact. energy: -2.156 local terms energy: -447.504487 where: bonds (distance) C4'-P energy: -83.731 bonds (distance) P-C4' energy: -80.103 flat angles C4'-P-C4' energy: -92.238 flat angles P-C4'-P energy: -60.259 tors. eta vs tors. theta energy: -131.173 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1303.772482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.772482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.497924 (E_RNA) where: Base-Base interactions energy: -903.412 where: short stacking energy: -409.689 Base-Backbone interact. energy: -1.037 local terms energy: -404.048405 where: bonds (distance) C4'-P energy: -58.007 bonds (distance) P-C4' energy: -81.496 flat angles C4'-P-C4' energy: -90.041 flat angles P-C4'-P energy: -56.080 tors. eta vs tors. theta energy: -118.424 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1186.927276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.927276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.648381 (E_RNA) where: Base-Base interactions energy: -799.309 where: short stacking energy: -340.838 Base-Backbone interact. energy: -1.323 local terms energy: -387.016739 where: bonds (distance) C4'-P energy: -81.953 bonds (distance) P-C4' energy: -73.831 flat angles C4'-P-C4' energy: -84.408 flat angles P-C4'-P energy: -47.619 tors. eta vs tors. theta energy: -99.206 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1085.339032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.339032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.270675 (E_RNA) where: Base-Base interactions energy: -712.834 where: short stacking energy: -315.512 Base-Backbone interact. energy: 1.277 local terms energy: -379.713734 where: bonds (distance) C4'-P energy: -77.696 bonds (distance) P-C4' energy: -84.151 flat angles C4'-P-C4' energy: -80.381 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -100.031 Dist. restrs. and SS energy: 5.932 (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: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1028.900663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.900663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.135926 (E_RNA) where: Base-Base interactions energy: -648.187 where: short stacking energy: -290.189 Base-Backbone interact. energy: -1.629 local terms energy: -382.319999 where: bonds (distance) C4'-P energy: -75.739 bonds (distance) P-C4' energy: -81.237 flat angles C4'-P-C4' energy: -80.442 flat angles P-C4'-P energy: -57.115 tors. eta vs tors. theta energy: -87.787 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -950.835949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.835949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.745593 (E_RNA) where: Base-Base interactions energy: -603.451 where: short stacking energy: -258.850 Base-Backbone interact. energy: -3.128 local terms energy: -347.165820 where: bonds (distance) C4'-P energy: -71.970 bonds (distance) P-C4' energy: -77.135 flat angles C4'-P-C4' energy: -83.958 flat angles P-C4'-P energy: -51.814 tors. eta vs tors. theta energy: -62.290 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: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -918.677785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.677785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.870979 (E_RNA) where: Base-Base interactions energy: -586.616 where: short stacking energy: -250.406 Base-Backbone interact. energy: 0.051 local terms energy: -333.306510 where: bonds (distance) C4'-P energy: -68.364 bonds (distance) P-C4' energy: -75.363 flat angles C4'-P-C4' energy: -86.833 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -61.874 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: 380 Temperature: 1.350000 Total energy: -900.457729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.457729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.874363 (E_RNA) where: Base-Base interactions energy: -612.954 where: short stacking energy: -252.829 Base-Backbone interact. energy: -0.928 local terms energy: -289.992244 where: bonds (distance) C4'-P energy: -67.323 bonds (distance) P-C4' energy: -64.551 flat angles C4'-P-C4' energy: -61.318 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1538.445855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.445855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.074788 (E_RNA) where: Base-Base interactions energy: -1084.274 where: short stacking energy: -464.279 Base-Backbone interact. energy: -0.271 local terms energy: -457.529478 where: bonds (distance) C4'-P energy: -76.602 bonds (distance) P-C4' energy: -76.904 flat angles C4'-P-C4' energy: -102.287 flat angles P-C4'-P energy: -56.394 tors. eta vs tors. theta energy: -145.343 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: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1450.174365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.174365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.201523 (E_RNA) where: Base-Base interactions energy: -1006.193 where: short stacking energy: -426.794 Base-Backbone interact. energy: -0.584 local terms energy: -452.424860 where: bonds (distance) C4'-P energy: -80.954 bonds (distance) P-C4' energy: -83.080 flat angles C4'-P-C4' energy: -87.807 flat angles P-C4'-P energy: -64.053 tors. eta vs tors. theta energy: -136.531 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: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1429.985072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.985072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.920071 (E_RNA) where: Base-Base interactions energy: -1013.777 where: short stacking energy: -407.427 Base-Backbone interact. energy: 0.541 local terms energy: -427.684005 where: bonds (distance) C4'-P energy: -73.493 bonds (distance) P-C4' energy: -81.232 flat angles C4'-P-C4' energy: -90.461 flat angles P-C4'-P energy: -62.210 tors. eta vs tors. theta energy: -120.288 Dist. restrs. and SS energy: 10.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1294.066724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.066724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.433317 (E_RNA) where: Base-Base interactions energy: -904.421 where: short stacking energy: -365.045 Base-Backbone interact. energy: 0.236 local terms energy: -393.248185 where: bonds (distance) C4'-P energy: -76.689 bonds (distance) P-C4' energy: -82.590 flat angles C4'-P-C4' energy: -74.064 flat angles P-C4'-P energy: -55.155 tors. eta vs tors. theta energy: -104.751 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: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1208.549456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.549456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.355460 (E_RNA) where: Base-Base interactions energy: -793.704 where: short stacking energy: -359.953 Base-Backbone interact. energy: -1.584 local terms energy: -414.068030 where: bonds (distance) C4'-P energy: -75.819 bonds (distance) P-C4' energy: -78.211 flat angles C4'-P-C4' energy: -86.576 flat angles P-C4'-P energy: -61.545 tors. eta vs tors. theta energy: -111.917 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: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1084.107680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.107680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.301489 (E_RNA) where: Base-Base interactions energy: -718.617 where: short stacking energy: -290.566 Base-Backbone interact. energy: -2.386 local terms energy: -368.299302 where: bonds (distance) C4'-P energy: -70.860 bonds (distance) P-C4' energy: -69.123 flat angles C4'-P-C4' energy: -86.728 flat angles P-C4'-P energy: -56.702 tors. eta vs tors. theta energy: -84.886 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1030.658421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.658421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.529677 (E_RNA) where: Base-Base interactions energy: -691.368 where: short stacking energy: -287.501 Base-Backbone interact. energy: 6.621 local terms energy: -349.782807 where: bonds (distance) C4'-P energy: -69.792 bonds (distance) P-C4' energy: -73.814 flat angles C4'-P-C4' energy: -74.441 flat angles P-C4'-P energy: -60.062 tors. eta vs tors. theta energy: -71.673 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -950.119740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.119740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.106665 (E_RNA) where: Base-Base interactions energy: -619.956 where: short stacking energy: -290.436 Base-Backbone interact. energy: -2.022 local terms energy: -332.128336 where: bonds (distance) C4'-P energy: -64.811 bonds (distance) P-C4' energy: -65.099 flat angles C4'-P-C4' energy: -76.146 flat angles P-C4'-P energy: -52.469 tors. eta vs tors. theta energy: -73.603 Dist. restrs. and SS energy: 3.987 (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: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -935.196571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.196571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.999233 (E_RNA) where: Base-Base interactions energy: -608.226 where: short stacking energy: -272.421 Base-Backbone interact. energy: -0.691 local terms energy: -328.081680 where: bonds (distance) C4'-P energy: -56.160 bonds (distance) P-C4' energy: -78.587 flat angles C4'-P-C4' energy: -70.287 flat angles P-C4'-P energy: -53.463 tors. eta vs tors. theta energy: -69.584 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -903.517992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.517992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.927376 (E_RNA) where: Base-Base interactions energy: -590.368 where: short stacking energy: -248.956 Base-Backbone interact. energy: -2.003 local terms energy: -314.556290 where: bonds (distance) C4'-P energy: -71.775 bonds (distance) P-C4' energy: -73.512 flat angles C4'-P-C4' energy: -65.824 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -61.900 Dist. restrs. and SS energy: 3.409 (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: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1545.101706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.101706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.917573 (E_RNA) where: Base-Base interactions energy: -1064.616 where: short stacking energy: -443.058 Base-Backbone interact. energy: 0.084 local terms energy: -484.385432 where: bonds (distance) C4'-P energy: -94.919 bonds (distance) P-C4' energy: -84.779 flat angles C4'-P-C4' energy: -100.788 flat angles P-C4'-P energy: -59.625 tors. eta vs tors. theta energy: -144.275 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1453.461844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.461844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.832356 (E_RNA) where: Base-Base interactions energy: -999.122 where: short stacking energy: -440.610 Base-Backbone interact. energy: -0.965 local terms energy: -459.745254 where: bonds (distance) C4'-P energy: -81.037 bonds (distance) P-C4' energy: -84.708 flat angles C4'-P-C4' energy: -90.284 flat angles P-C4'-P energy: -59.912 tors. eta vs tors. theta energy: -143.805 Dist. restrs. and SS energy: 6.371 (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: 382 Temperature: 1.000000 Total energy: -1443.357225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.357225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.847670 (E_RNA) where: Base-Base interactions energy: -1002.232 where: short stacking energy: -417.689 Base-Backbone interact. energy: -1.181 local terms energy: -451.434359 where: bonds (distance) C4'-P energy: -69.231 bonds (distance) P-C4' energy: -92.047 flat angles C4'-P-C4' energy: -95.509 flat angles P-C4'-P energy: -57.689 tors. eta vs tors. theta energy: -136.959 Dist. restrs. and SS energy: 11.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1260.556070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.556070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.072023 (E_RNA) where: Base-Base interactions energy: -856.819 where: short stacking energy: -359.202 Base-Backbone interact. energy: -2.810 local terms energy: -402.442952 where: bonds (distance) C4'-P energy: -75.319 bonds (distance) P-C4' energy: -67.380 flat angles C4'-P-C4' energy: -84.470 flat angles P-C4'-P energy: -70.821 tors. eta vs tors. theta energy: -104.453 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: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1130.894458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.894458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.099979 (E_RNA) where: Base-Base interactions energy: -744.338 where: short stacking energy: -315.582 Base-Backbone interact. energy: -2.133 local terms energy: -386.628400 where: bonds (distance) C4'-P energy: -78.206 bonds (distance) P-C4' energy: -90.081 flat angles C4'-P-C4' energy: -68.002 flat angles P-C4'-P energy: -57.312 tors. eta vs tors. theta energy: -93.028 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: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1115.613927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.613927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.065544 (E_RNA) where: Base-Base interactions energy: -737.073 where: short stacking energy: -327.089 Base-Backbone interact. energy: -1.982 local terms energy: -378.010503 where: bonds (distance) C4'-P energy: -88.062 bonds (distance) P-C4' energy: -71.537 flat angles C4'-P-C4' energy: -85.038 flat angles P-C4'-P energy: -46.351 tors. eta vs tors. theta energy: -87.022 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: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1063.774838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.774838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.638988 (E_RNA) where: Base-Base interactions energy: -693.037 where: short stacking energy: -317.767 Base-Backbone interact. energy: -3.346 local terms energy: -371.256501 where: bonds (distance) C4'-P energy: -85.362 bonds (distance) P-C4' energy: -69.379 flat angles C4'-P-C4' energy: -79.917 flat angles P-C4'-P energy: -46.309 tors. eta vs tors. theta energy: -90.289 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -958.580586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.580586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.724843 (E_RNA) where: Base-Base interactions energy: -610.425 where: short stacking energy: -253.311 Base-Backbone interact. energy: -0.653 local terms energy: -348.647281 where: bonds (distance) C4'-P energy: -79.970 bonds (distance) P-C4' energy: -67.748 flat angles C4'-P-C4' energy: -80.652 flat angles P-C4'-P energy: -54.917 tors. eta vs tors. theta energy: -65.361 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: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -922.497086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.497086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.742473 (E_RNA) where: Base-Base interactions energy: -589.605 where: short stacking energy: -249.888 Base-Backbone interact. energy: 1.061 local terms energy: -336.199013 where: bonds (distance) C4'-P energy: -66.878 bonds (distance) P-C4' energy: -78.205 flat angles C4'-P-C4' energy: -72.138 flat angles P-C4'-P energy: -50.140 tors. eta vs tors. theta energy: -68.837 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -910.844267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.844267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.021459 (E_RNA) where: Base-Base interactions energy: -592.110 where: short stacking energy: -287.730 Base-Backbone interact. energy: -1.934 local terms energy: -319.977099 where: bonds (distance) C4'-P energy: -66.227 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -77.200 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -70.641 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1537.072165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.072165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.843509 (E_RNA) where: Base-Base interactions energy: -1073.746 where: short stacking energy: -458.492 Base-Backbone interact. energy: -0.813 local terms energy: -465.284742 where: bonds (distance) C4'-P energy: -74.714 bonds (distance) P-C4' energy: -94.867 flat angles C4'-P-C4' energy: -94.318 flat angles P-C4'-P energy: -64.014 tors. eta vs tors. theta energy: -137.371 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1452.615044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.615044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.751143 (E_RNA) where: Base-Base interactions energy: -1014.136 where: short stacking energy: -440.790 Base-Backbone interact. energy: -0.504 local terms energy: -447.111693 where: bonds (distance) C4'-P energy: -73.218 bonds (distance) P-C4' energy: -81.838 flat angles C4'-P-C4' energy: -92.175 flat angles P-C4'-P energy: -65.938 tors. eta vs tors. theta energy: -133.942 Dist. restrs. and SS energy: 9.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1433.138946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.138946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.031866 (E_RNA) where: Base-Base interactions energy: -986.780 where: short stacking energy: -401.952 Base-Backbone interact. energy: -1.162 local terms energy: -455.089238 where: bonds (distance) C4'-P energy: -86.614 bonds (distance) P-C4' energy: -85.297 flat angles C4'-P-C4' energy: -85.912 flat angles P-C4'-P energy: -61.209 tors. eta vs tors. theta energy: -136.058 Dist. restrs. and SS energy: 9.893 (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: 383 Temperature: 1.050000 Total energy: -1292.262669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.262669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.495518 (E_RNA) where: Base-Base interactions energy: -850.678 where: short stacking energy: -367.325 Base-Backbone interact. energy: 0.098 local terms energy: -445.915090 where: bonds (distance) C4'-P energy: -81.952 bonds (distance) P-C4' energy: -82.328 flat angles C4'-P-C4' energy: -96.119 flat angles P-C4'-P energy: -64.078 tors. eta vs tors. theta energy: -121.438 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1146.932459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.932459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.340614 (E_RNA) where: Base-Base interactions energy: -749.961 where: short stacking energy: -328.139 Base-Backbone interact. energy: -0.745 local terms energy: -398.634415 where: bonds (distance) C4'-P energy: -72.514 bonds (distance) P-C4' energy: -84.187 flat angles C4'-P-C4' energy: -91.735 flat angles P-C4'-P energy: -51.958 tors. eta vs tors. theta energy: -98.240 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1169.067747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.067747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.723598 (E_RNA) where: Base-Base interactions energy: -764.160 where: short stacking energy: -344.258 Base-Backbone interact. energy: -2.430 local terms energy: -406.134264 where: bonds (distance) C4'-P energy: -65.670 bonds (distance) P-C4' energy: -87.226 flat angles C4'-P-C4' energy: -91.143 flat angles P-C4'-P energy: -60.650 tors. eta vs tors. theta energy: -101.445 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1014.455825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.455825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.147988 (E_RNA) where: Base-Base interactions energy: -651.779 where: short stacking energy: -280.714 Base-Backbone interact. energy: 0.483 local terms energy: -365.851756 where: bonds (distance) C4'-P energy: -77.615 bonds (distance) P-C4' energy: -78.144 flat angles C4'-P-C4' energy: -87.520 flat angles P-C4'-P energy: -46.245 tors. eta vs tors. theta energy: -76.327 Dist. restrs. and SS energy: 2.692 (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: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -937.415331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.415331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.640799 (E_RNA) where: Base-Base interactions energy: -608.271 where: short stacking energy: -256.125 Base-Backbone interact. energy: -2.388 local terms energy: -328.982417 where: bonds (distance) C4'-P energy: -78.939 bonds (distance) P-C4' energy: -57.951 flat angles C4'-P-C4' energy: -83.084 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -67.256 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -929.487004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.487004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.713787 (E_RNA) where: Base-Base interactions energy: -593.471 where: short stacking energy: -246.967 Base-Backbone interact. energy: 0.677 local terms energy: -337.920026 where: bonds (distance) C4'-P energy: -79.012 bonds (distance) P-C4' energy: -62.812 flat angles C4'-P-C4' energy: -85.898 flat angles P-C4'-P energy: -41.498 tors. eta vs tors. theta energy: -68.700 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -917.389955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.389955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.246706 (E_RNA) where: Base-Base interactions energy: -596.943 where: short stacking energy: -259.631 Base-Backbone interact. energy: -1.933 local terms energy: -320.371277 where: bonds (distance) C4'-P energy: -74.425 bonds (distance) P-C4' energy: -73.522 flat angles C4'-P-C4' energy: -70.591 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -65.281 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: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1541.755780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.755780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.193085 (E_RNA) where: Base-Base interactions energy: -1072.638 where: short stacking energy: -444.464 Base-Backbone interact. energy: -0.455 local terms energy: -472.099139 where: bonds (distance) C4'-P energy: -76.736 bonds (distance) P-C4' energy: -95.571 flat angles C4'-P-C4' energy: -91.973 flat angles P-C4'-P energy: -69.185 tors. eta vs tors. theta energy: -138.633 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1462.366991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.366991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.299457 (E_RNA) where: Base-Base interactions energy: -1009.459 where: short stacking energy: -427.542 Base-Backbone interact. energy: -1.639 local terms energy: -455.201927 where: bonds (distance) C4'-P energy: -83.942 bonds (distance) P-C4' energy: -89.368 flat angles C4'-P-C4' energy: -86.997 flat angles P-C4'-P energy: -62.432 tors. eta vs tors. theta energy: -132.463 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1439.359249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.359249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.598097 (E_RNA) where: Base-Base interactions energy: -990.041 where: short stacking energy: -416.058 Base-Backbone interact. energy: 0.525 local terms energy: -458.081479 where: bonds (distance) C4'-P energy: -80.146 bonds (distance) P-C4' energy: -78.435 flat angles C4'-P-C4' energy: -91.201 flat angles P-C4'-P energy: -71.500 tors. eta vs tors. theta energy: -136.798 Dist. restrs. and SS energy: 8.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1322.216043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.216043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.920809 (E_RNA) where: Base-Base interactions energy: -893.538 where: short stacking energy: -388.890 Base-Backbone interact. energy: 2.920 local terms energy: -432.302362 where: bonds (distance) C4'-P energy: -89.327 bonds (distance) P-C4' energy: -76.609 flat angles C4'-P-C4' energy: -88.712 flat angles P-C4'-P energy: -68.162 tors. eta vs tors. theta energy: -109.492 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: 384 Temperature: 1.100000 Total energy: -1203.892873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.892873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.573668 (E_RNA) where: Base-Base interactions energy: -812.187 where: short stacking energy: -345.495 Base-Backbone interact. energy: -3.096 local terms energy: -390.290771 where: bonds (distance) C4'-P energy: -83.137 bonds (distance) P-C4' energy: -72.216 flat angles C4'-P-C4' energy: -84.278 flat angles P-C4'-P energy: -55.924 tors. eta vs tors. theta energy: -94.736 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1084.164697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.164697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.117864 (E_RNA) where: Base-Base interactions energy: -705.637 where: short stacking energy: -302.411 Base-Backbone interact. energy: -1.192 local terms energy: -379.288580 where: bonds (distance) C4'-P energy: -79.112 bonds (distance) P-C4' energy: -69.774 flat angles C4'-P-C4' energy: -82.657 flat angles P-C4'-P energy: -57.029 tors. eta vs tors. theta energy: -90.715 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1002.450814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.450814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.025732 (E_RNA) where: Base-Base interactions energy: -658.573 where: short stacking energy: -293.381 Base-Backbone interact. energy: -1.597 local terms energy: -345.855902 where: bonds (distance) C4'-P energy: -62.885 bonds (distance) P-C4' energy: -76.541 flat angles C4'-P-C4' energy: -73.704 flat angles P-C4'-P energy: -52.659 tors. eta vs tors. theta energy: -80.067 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -948.246390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.246390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.886829 (E_RNA) where: Base-Base interactions energy: -625.432 where: short stacking energy: -271.828 Base-Backbone interact. energy: -2.317 local terms energy: -323.138529 where: bonds (distance) C4'-P energy: -69.601 bonds (distance) P-C4' energy: -68.154 flat angles C4'-P-C4' energy: -72.122 flat angles P-C4'-P energy: -52.486 tors. eta vs tors. theta energy: -60.776 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -921.161827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.161827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.159439 (E_RNA) where: Base-Base interactions energy: -610.600 where: short stacking energy: -249.469 Base-Backbone interact. energy: -3.491 local terms energy: -308.067986 where: bonds (distance) C4'-P energy: -70.134 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -79.364 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -66.403 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -910.860121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.860121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.208338 (E_RNA) where: Base-Base interactions energy: -590.190 where: short stacking energy: -253.740 Base-Backbone interact. energy: -2.126 local terms energy: -319.892739 where: bonds (distance) C4'-P energy: -62.845 bonds (distance) P-C4' energy: -80.452 flat angles C4'-P-C4' energy: -65.146 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -65.045 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: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1541.678408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.678408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.380930 (E_RNA) where: Base-Base interactions energy: -1047.051 where: short stacking energy: -450.968 Base-Backbone interact. energy: 0.761 local terms energy: -499.091455 where: bonds (distance) C4'-P energy: -93.596 bonds (distance) P-C4' energy: -86.842 flat angles C4'-P-C4' energy: -98.905 flat angles P-C4'-P energy: -72.754 tors. eta vs tors. theta energy: -146.995 Dist. restrs. and SS energy: 3.703 (S_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: -1455.962517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.962517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.838711 (E_RNA) where: Base-Base interactions energy: -989.382 where: short stacking energy: -420.916 Base-Backbone interact. energy: -1.574 local terms energy: -469.883366 where: bonds (distance) C4'-P energy: -90.264 bonds (distance) P-C4' energy: -87.644 flat angles C4'-P-C4' energy: -93.767 flat angles P-C4'-P energy: -65.063 tors. eta vs tors. theta energy: -133.146 Dist. restrs. and SS energy: 4.876 (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: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1419.311217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.311217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.614393 (E_RNA) where: Base-Base interactions energy: -983.099 where: short stacking energy: -406.412 Base-Backbone interact. energy: -0.552 local terms energy: -442.963970 where: bonds (distance) C4'-P energy: -78.868 bonds (distance) P-C4' energy: -87.367 flat angles C4'-P-C4' energy: -91.733 flat angles P-C4'-P energy: -61.396 tors. eta vs tors. theta energy: -123.600 Dist. restrs. and SS energy: 7.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1324.114317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.114317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.329160 (E_RNA) where: Base-Base interactions energy: -882.781 where: short stacking energy: -372.591 Base-Backbone interact. energy: -3.492 local terms energy: -439.056002 where: bonds (distance) C4'-P energy: -77.177 bonds (distance) P-C4' energy: -77.783 flat angles C4'-P-C4' energy: -87.942 flat angles P-C4'-P energy: -68.333 tors. eta vs tors. theta energy: -127.821 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: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1179.488525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.488525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.655149 (E_RNA) where: Base-Base interactions energy: -785.945 where: short stacking energy: -354.608 Base-Backbone interact. energy: -1.007 local terms energy: -395.703316 where: bonds (distance) C4'-P energy: -78.280 bonds (distance) P-C4' energy: -84.567 flat angles C4'-P-C4' energy: -81.409 flat angles P-C4'-P energy: -49.350 tors. eta vs tors. theta energy: -102.097 Dist. restrs. and SS energy: 3.167 (S_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: 385 Temperature: 1.150000 Total energy: -1064.555098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.555098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.297214 (E_RNA) where: Base-Base interactions energy: -697.709 where: short stacking energy: -324.262 Base-Backbone interact. energy: -0.653 local terms energy: -367.935437 where: bonds (distance) C4'-P energy: -72.971 bonds (distance) P-C4' energy: -69.321 flat angles C4'-P-C4' energy: -88.779 flat angles P-C4'-P energy: -46.663 tors. eta vs tors. theta energy: -90.201 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -986.164558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.164558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.028815 (E_RNA) where: Base-Base interactions energy: -640.982 where: short stacking energy: -274.560 Base-Backbone interact. energy: -2.604 local terms energy: -350.443300 where: bonds (distance) C4'-P energy: -69.938 bonds (distance) P-C4' energy: -82.602 flat angles C4'-P-C4' energy: -77.081 flat angles P-C4'-P energy: -50.858 tors. eta vs tors. theta energy: -69.964 Dist. restrs. and SS energy: 7.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -990.733752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.733752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.987301 (E_RNA) where: Base-Base interactions energy: -647.014 where: short stacking energy: -296.536 Base-Backbone interact. energy: 1.501 local terms energy: -348.474309 where: bonds (distance) C4'-P energy: -77.248 bonds (distance) P-C4' energy: -71.219 flat angles C4'-P-C4' energy: -80.668 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -80.969 Dist. restrs. and SS energy: 3.254 (S_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: 385 Temperature: 1.300000 Total energy: -950.681670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.681670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.100518 (E_RNA) where: Base-Base interactions energy: -607.820 where: short stacking energy: -273.239 Base-Backbone interact. energy: 1.785 local terms energy: -346.064702 where: bonds (distance) C4'-P energy: -79.450 bonds (distance) P-C4' energy: -76.435 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -52.818 tors. eta vs tors. theta energy: -79.155 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -885.767461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.767461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.430797 (E_RNA) where: Base-Base interactions energy: -600.319 where: short stacking energy: -241.062 Base-Backbone interact. energy: -2.512 local terms energy: -285.599565 where: bonds (distance) C4'-P energy: -62.201 bonds (distance) P-C4' energy: -68.089 flat angles C4'-P-C4' energy: -64.623 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -55.703 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: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1539.937572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.937572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.237129 (E_RNA) where: Base-Base interactions energy: -1063.855 where: short stacking energy: -454.107 Base-Backbone interact. energy: -1.825 local terms energy: -477.557280 where: bonds (distance) C4'-P energy: -91.155 bonds (distance) P-C4' energy: -85.422 flat angles C4'-P-C4' energy: -97.174 flat angles P-C4'-P energy: -75.182 tors. eta vs tors. theta energy: -128.624 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1462.998243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.998243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.477493 (E_RNA) where: Base-Base interactions energy: -1016.624 where: short stacking energy: -421.945 Base-Backbone interact. energy: -1.890 local terms energy: -449.963625 where: bonds (distance) C4'-P energy: -78.271 bonds (distance) P-C4' energy: -85.832 flat angles C4'-P-C4' energy: -95.229 flat angles P-C4'-P energy: -51.970 tors. eta vs tors. theta energy: -138.661 Dist. restrs. and SS energy: 5.479 (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: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1451.967908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.967908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.449066 (E_RNA) where: Base-Base interactions energy: -1004.415 where: short stacking energy: -403.059 Base-Backbone interact. energy: -0.659 local terms energy: -454.374870 where: bonds (distance) C4'-P energy: -89.507 bonds (distance) P-C4' energy: -86.036 flat angles C4'-P-C4' energy: -94.343 flat angles P-C4'-P energy: -65.554 tors. eta vs tors. theta energy: -118.936 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1347.010133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.010133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.737325 (E_RNA) where: Base-Base interactions energy: -907.066 where: short stacking energy: -388.213 Base-Backbone interact. energy: 2.145 local terms energy: -442.816447 where: bonds (distance) C4'-P energy: -77.397 bonds (distance) P-C4' energy: -83.471 flat angles C4'-P-C4' energy: -90.790 flat angles P-C4'-P energy: -63.359 tors. eta vs tors. theta energy: -127.800 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1178.754758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.754758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.429266 (E_RNA) where: Base-Base interactions energy: -786.514 where: short stacking energy: -361.327 Base-Backbone interact. energy: -0.380 local terms energy: -392.534749 where: bonds (distance) C4'-P energy: -69.053 bonds (distance) P-C4' energy: -62.957 flat angles C4'-P-C4' energy: -87.366 flat angles P-C4'-P energy: -58.088 tors. eta vs tors. theta energy: -115.069 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: 386 Temperature: 1.150000 Total energy: -1084.265164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.265164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.278171 (E_RNA) where: Base-Base interactions energy: -714.749 where: short stacking energy: -301.259 Base-Backbone interact. energy: -2.946 local terms energy: -368.583160 where: bonds (distance) C4'-P energy: -68.962 bonds (distance) P-C4' energy: -78.814 flat angles C4'-P-C4' energy: -77.255 flat angles P-C4'-P energy: -51.004 tors. eta vs tors. theta energy: -92.549 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: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -982.727183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.727183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.525945 (E_RNA) where: Base-Base interactions energy: -639.683 where: short stacking energy: -268.732 Base-Backbone interact. energy: 4.115 local terms energy: -352.958218 where: bonds (distance) C4'-P energy: -80.763 bonds (distance) P-C4' energy: -74.084 flat angles C4'-P-C4' energy: -82.782 flat angles P-C4'-P energy: -46.041 tors. eta vs tors. theta energy: -69.287 Dist. restrs. and SS energy: 5.799 (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: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -975.847899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.847899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.959753 (E_RNA) where: Base-Base interactions energy: -604.683 where: short stacking energy: -255.075 Base-Backbone interact. energy: -0.662 local terms energy: -373.614231 where: bonds (distance) C4'-P energy: -78.719 bonds (distance) P-C4' energy: -82.702 flat angles C4'-P-C4' energy: -77.109 flat angles P-C4'-P energy: -62.501 tors. eta vs tors. theta energy: -72.583 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: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -923.219028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.219028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.640279 (E_RNA) where: Base-Base interactions energy: -602.856 where: short stacking energy: -251.931 Base-Backbone interact. energy: 0.805 local terms energy: -322.589338 where: bonds (distance) C4'-P energy: -75.599 bonds (distance) P-C4' energy: -66.158 flat angles C4'-P-C4' energy: -69.358 flat angles P-C4'-P energy: -44.695 tors. eta vs tors. theta energy: -66.780 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: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -928.723860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.723860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.952760 (E_RNA) where: Base-Base interactions energy: -591.210 where: short stacking energy: -252.272 Base-Backbone interact. energy: -0.663 local terms energy: -339.079437 where: bonds (distance) C4'-P energy: -62.574 bonds (distance) P-C4' energy: -83.593 flat angles C4'-P-C4' energy: -79.243 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -69.413 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1562.067114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.067114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.968560 (E_RNA) where: Base-Base interactions energy: -1083.278 where: short stacking energy: -456.025 Base-Backbone interact. energy: 4.627 local terms energy: -486.318044 where: bonds (distance) C4'-P energy: -88.019 bonds (distance) P-C4' energy: -88.688 flat angles C4'-P-C4' energy: -99.038 flat angles P-C4'-P energy: -70.589 tors. eta vs tors. theta energy: -139.984 Dist. restrs. and SS energy: 2.901 (S_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: -1470.063817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.063817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.296070 (E_RNA) where: Base-Base interactions energy: -1025.215 where: short stacking energy: -423.239 Base-Backbone interact. energy: -0.975 local terms energy: -448.105977 where: bonds (distance) C4'-P energy: -79.079 bonds (distance) P-C4' energy: -85.316 flat angles C4'-P-C4' energy: -94.356 flat angles P-C4'-P energy: -58.835 tors. eta vs tors. theta energy: -130.521 Dist. restrs. and SS energy: 4.232 (S_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: 387 Temperature: 1.000000 Total energy: -1430.136230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.136230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.203687 (E_RNA) where: Base-Base interactions energy: -977.300 where: short stacking energy: -416.716 Base-Backbone interact. energy: -1.163 local terms energy: -459.740224 where: bonds (distance) C4'-P energy: -76.911 bonds (distance) P-C4' energy: -88.862 flat angles C4'-P-C4' energy: -103.465 flat angles P-C4'-P energy: -58.938 tors. eta vs tors. theta energy: -131.565 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1344.144334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.144334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.146314 (E_RNA) where: Base-Base interactions energy: -933.741 where: short stacking energy: -398.000 Base-Backbone interact. energy: -2.127 local terms energy: -409.278271 where: bonds (distance) C4'-P energy: -85.380 bonds (distance) P-C4' energy: -73.286 flat angles C4'-P-C4' energy: -82.883 flat angles P-C4'-P energy: -54.710 tors. eta vs tors. theta energy: -113.019 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: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1192.086328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.086328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.859545 (E_RNA) where: Base-Base interactions energy: -799.090 where: short stacking energy: -351.581 Base-Backbone interact. energy: -0.737 local terms energy: -393.032646 where: bonds (distance) C4'-P energy: -78.162 bonds (distance) P-C4' energy: -80.859 flat angles C4'-P-C4' energy: -85.095 flat angles P-C4'-P energy: -50.268 tors. eta vs tors. theta energy: -98.648 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: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1034.034668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.034668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.582544 (E_RNA) where: Base-Base interactions energy: -680.095 where: short stacking energy: -305.062 Base-Backbone interact. energy: 0.315 local terms energy: -357.801833 where: bonds (distance) C4'-P energy: -63.590 bonds (distance) P-C4' energy: -71.183 flat angles C4'-P-C4' energy: -90.035 flat angles P-C4'-P energy: -52.150 tors. eta vs tors. theta energy: -80.843 Dist. restrs. and SS energy: 3.548 (S_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: -1028.816972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.816972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.974548 (E_RNA) where: Base-Base interactions energy: -677.715 where: short stacking energy: -299.967 Base-Backbone interact. energy: -3.251 local terms energy: -350.009058 where: bonds (distance) C4'-P energy: -68.813 bonds (distance) P-C4' energy: -78.003 flat angles C4'-P-C4' energy: -84.657 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -74.682 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -959.465364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.465364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.045477 (E_RNA) where: Base-Base interactions energy: -635.163 where: short stacking energy: -283.939 Base-Backbone interact. energy: 0.093 local terms energy: -326.975211 where: bonds (distance) C4'-P energy: -66.449 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -70.920 flat angles P-C4'-P energy: -53.149 tors. eta vs tors. theta energy: -75.431 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: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -957.230971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.230971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.306191 (E_RNA) where: Base-Base interactions energy: -617.902 where: short stacking energy: -275.497 Base-Backbone interact. energy: 1.968 local terms energy: -343.373085 where: bonds (distance) C4'-P energy: -77.197 bonds (distance) P-C4' energy: -82.404 flat angles C4'-P-C4' energy: -73.868 flat angles P-C4'-P energy: -46.098 tors. eta vs tors. theta energy: -63.807 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -916.132121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.132121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.653904 (E_RNA) where: Base-Base interactions energy: -591.401 where: short stacking energy: -256.506 Base-Backbone interact. energy: -2.155 local terms energy: -324.098785 where: bonds (distance) C4'-P energy: -64.796 bonds (distance) P-C4' energy: -75.442 flat angles C4'-P-C4' energy: -75.704 flat angles P-C4'-P energy: -48.894 tors. eta vs tors. theta energy: -59.264 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1541.401135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.401135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.691646 (E_RNA) where: Base-Base interactions energy: -1060.282 where: short stacking energy: -460.611 Base-Backbone interact. energy: -0.932 local terms energy: -483.477467 where: bonds (distance) C4'-P energy: -84.488 bonds (distance) P-C4' energy: -85.316 flat angles C4'-P-C4' energy: -95.570 flat angles P-C4'-P energy: -78.196 tors. eta vs tors. theta energy: -139.907 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1466.636863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.636863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.793465 (E_RNA) where: Base-Base interactions energy: -1004.721 where: short stacking energy: -402.211 Base-Backbone interact. energy: -1.682 local terms energy: -464.390513 where: bonds (distance) C4'-P energy: -83.741 bonds (distance) P-C4' energy: -88.116 flat angles C4'-P-C4' energy: -86.878 flat angles P-C4'-P energy: -71.023 tors. eta vs tors. theta energy: -134.632 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: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1418.084605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.084605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.418776 (E_RNA) where: Base-Base interactions energy: -965.872 where: short stacking energy: -421.776 Base-Backbone interact. energy: -2.920 local terms energy: -449.626924 where: bonds (distance) C4'-P energy: -74.663 bonds (distance) P-C4' energy: -89.129 flat angles C4'-P-C4' energy: -87.937 flat angles P-C4'-P energy: -60.273 tors. eta vs tors. theta energy: -137.625 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1374.549211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.549211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.757478 (E_RNA) where: Base-Base interactions energy: -944.481 where: short stacking energy: -390.475 Base-Backbone interact. energy: -0.236 local terms energy: -434.040288 where: bonds (distance) C4'-P energy: -76.959 bonds (distance) P-C4' energy: -81.562 flat angles C4'-P-C4' energy: -86.862 flat angles P-C4'-P energy: -68.328 tors. eta vs tors. theta energy: -120.328 Dist. restrs. and SS energy: 4.208 (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: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1239.023976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.023976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.268538 (E_RNA) where: Base-Base interactions energy: -815.857 where: short stacking energy: -362.121 Base-Backbone interact. energy: -0.084 local terms energy: -423.327716 where: bonds (distance) C4'-P energy: -89.813 bonds (distance) P-C4' energy: -76.048 flat angles C4'-P-C4' energy: -90.991 flat angles P-C4'-P energy: -53.835 tors. eta vs tors. theta energy: -112.640 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: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1033.343316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.343316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.575382 (E_RNA) where: Base-Base interactions energy: -679.125 where: short stacking energy: -317.096 Base-Backbone interact. energy: -0.880 local terms energy: -356.570270 where: bonds (distance) C4'-P energy: -75.302 bonds (distance) P-C4' energy: -83.506 flat angles C4'-P-C4' energy: -83.142 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -69.045 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1046.222836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.222836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.819507 (E_RNA) where: Base-Base interactions energy: -692.019 where: short stacking energy: -304.808 Base-Backbone interact. energy: -1.029 local terms energy: -354.771633 where: bonds (distance) C4'-P energy: -72.845 bonds (distance) P-C4' energy: -72.814 flat angles C4'-P-C4' energy: -78.295 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -90.504 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -999.506234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.506234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.480754 (E_RNA) where: Base-Base interactions energy: -656.097 where: short stacking energy: -273.713 Base-Backbone interact. energy: -0.438 local terms energy: -344.945694 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -71.372 flat angles C4'-P-C4' energy: -80.879 flat angles P-C4'-P energy: -62.058 tors. eta vs tors. theta energy: -75.461 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: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -938.261604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.261604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.921147 (E_RNA) where: Base-Base interactions energy: -615.060 where: short stacking energy: -281.717 Base-Backbone interact. energy: 4.097 local terms energy: -331.958699 where: bonds (distance) C4'-P energy: -70.376 bonds (distance) P-C4' energy: -75.346 flat angles C4'-P-C4' energy: -64.411 flat angles P-C4'-P energy: -44.960 tors. eta vs tors. theta energy: -76.866 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -907.107083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.107083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.882186 (E_RNA) where: Base-Base interactions energy: -582.873 where: short stacking energy: -247.571 Base-Backbone interact. energy: 0.667 local terms energy: -327.676274 where: bonds (distance) C4'-P energy: -76.150 bonds (distance) P-C4' energy: -63.787 flat angles C4'-P-C4' energy: -71.604 flat angles P-C4'-P energy: -43.885 tors. eta vs tors. theta energy: -72.250 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1531.431729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.431729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.035232 (E_RNA) where: Base-Base interactions energy: -1046.686 where: short stacking energy: -430.601 Base-Backbone interact. energy: -2.190 local terms energy: -485.159206 where: bonds (distance) C4'-P energy: -84.092 bonds (distance) P-C4' energy: -92.391 flat angles C4'-P-C4' energy: -101.002 flat angles P-C4'-P energy: -68.115 tors. eta vs tors. theta energy: -139.560 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1448.950250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.950250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.508831 (E_RNA) where: Base-Base interactions energy: -971.416 where: short stacking energy: -432.264 Base-Backbone interact. energy: -1.845 local terms energy: -477.247227 where: bonds (distance) C4'-P energy: -92.909 bonds (distance) P-C4' energy: -82.617 flat angles C4'-P-C4' energy: -99.352 flat angles P-C4'-P energy: -64.777 tors. eta vs tors. theta energy: -137.592 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1433.306752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.306752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.883488 (E_RNA) where: Base-Base interactions energy: -983.073 where: short stacking energy: -425.572 Base-Backbone interact. energy: -1.800 local terms energy: -454.009985 where: bonds (distance) C4'-P energy: -79.779 bonds (distance) P-C4' energy: -81.255 flat angles C4'-P-C4' energy: -94.594 flat angles P-C4'-P energy: -64.165 tors. eta vs tors. theta energy: -134.217 Dist. restrs. and SS energy: 5.577 (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: 389 Temperature: 1.050000 Total energy: -1346.991714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.991714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.471766 (E_RNA) where: Base-Base interactions energy: -948.773 where: short stacking energy: -383.040 Base-Backbone interact. energy: -2.045 local terms energy: -405.653528 where: bonds (distance) C4'-P energy: -73.261 bonds (distance) P-C4' energy: -68.781 flat angles C4'-P-C4' energy: -79.826 flat angles P-C4'-P energy: -62.599 tors. eta vs tors. theta energy: -121.187 Dist. restrs. and SS energy: 9.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1263.463938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.463938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.469102 (E_RNA) where: Base-Base interactions energy: -829.354 where: short stacking energy: -369.069 Base-Backbone interact. energy: -0.917 local terms energy: -434.198445 where: bonds (distance) C4'-P energy: -77.979 bonds (distance) P-C4' energy: -80.054 flat angles C4'-P-C4' energy: -97.608 flat angles P-C4'-P energy: -55.913 tors. eta vs tors. theta energy: -122.644 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1041.275145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.275145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.758532 (E_RNA) where: Base-Base interactions energy: -685.146 where: short stacking energy: -290.073 Base-Backbone interact. energy: 0.018 local terms energy: -360.630947 where: bonds (distance) C4'-P energy: -89.552 bonds (distance) P-C4' energy: -69.710 flat angles C4'-P-C4' energy: -75.954 flat angles P-C4'-P energy: -51.884 tors. eta vs tors. theta energy: -73.532 Dist. restrs. and SS energy: 4.483 (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: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1030.464016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.464016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.656273 (E_RNA) where: Base-Base interactions energy: -687.869 where: short stacking energy: -297.188 Base-Backbone interact. energy: -0.058 local terms energy: -345.728752 where: bonds (distance) C4'-P energy: -54.913 bonds (distance) P-C4' energy: -82.505 flat angles C4'-P-C4' energy: -80.420 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -83.582 Dist. restrs. and SS energy: 3.192 (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: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -970.871486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.871486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.193604 (E_RNA) where: Base-Base interactions energy: -641.431 where: short stacking energy: -274.558 Base-Backbone interact. energy: 0.390 local terms energy: -334.153283 where: bonds (distance) C4'-P energy: -66.220 bonds (distance) P-C4' energy: -66.563 flat angles C4'-P-C4' energy: -80.992 flat angles P-C4'-P energy: -52.736 tors. eta vs tors. theta energy: -67.642 Dist. restrs. and SS energy: 4.322 (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: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -921.092743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.092743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.026478 (E_RNA) where: Base-Base interactions energy: -620.352 where: short stacking energy: -259.156 Base-Backbone interact. energy: -0.205 local terms energy: -302.469810 where: bonds (distance) C4'-P energy: -56.785 bonds (distance) P-C4' energy: -76.723 flat angles C4'-P-C4' energy: -69.048 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -62.283 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -890.352444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.352444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.053770 (E_RNA) where: Base-Base interactions energy: -553.432 where: short stacking energy: -236.852 Base-Backbone interact. energy: 1.455 local terms energy: -341.076824 where: bonds (distance) C4'-P energy: -62.343 bonds (distance) P-C4' energy: -86.755 flat angles C4'-P-C4' energy: -81.346 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -65.059 Dist. restrs. and SS energy: 2.701 (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: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1549.130393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.130393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.441673 (E_RNA) where: Base-Base interactions energy: -1067.181 where: short stacking energy: -447.730 Base-Backbone interact. energy: -1.211 local terms energy: -485.049489 where: bonds (distance) C4'-P energy: -88.570 bonds (distance) P-C4' energy: -77.526 flat angles C4'-P-C4' energy: -103.882 flat angles P-C4'-P energy: -73.226 tors. eta vs tors. theta energy: -141.846 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1445.868221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.868221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.440762 (E_RNA) where: Base-Base interactions energy: -989.494 where: short stacking energy: -419.825 Base-Backbone interact. energy: -1.655 local terms energy: -455.291840 where: bonds (distance) C4'-P energy: -81.360 bonds (distance) P-C4' energy: -89.702 flat angles C4'-P-C4' energy: -97.231 flat angles P-C4'-P energy: -55.231 tors. eta vs tors. theta energy: -131.768 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1419.636889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.636889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.672006 (E_RNA) where: Base-Base interactions energy: -981.813 where: short stacking energy: -431.117 Base-Backbone interact. energy: -1.125 local terms energy: -441.734295 where: bonds (distance) C4'-P energy: -74.214 bonds (distance) P-C4' energy: -71.017 flat angles C4'-P-C4' energy: -98.489 flat angles P-C4'-P energy: -62.872 tors. eta vs tors. theta energy: -135.143 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1374.004713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.004713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.955497 (E_RNA) where: Base-Base interactions energy: -940.708 where: short stacking energy: -411.438 Base-Backbone interact. energy: 0.018 local terms energy: -444.265836 where: bonds (distance) C4'-P energy: -76.999 bonds (distance) P-C4' energy: -84.878 flat angles C4'-P-C4' energy: -88.227 flat angles P-C4'-P energy: -54.659 tors. eta vs tors. theta energy: -139.503 Dist. restrs. and SS energy: 10.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1215.116783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.116783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.905160 (E_RNA) where: Base-Base interactions energy: -804.093 where: short stacking energy: -354.620 Base-Backbone interact. energy: 0.303 local terms energy: -412.115845 where: bonds (distance) C4'-P energy: -76.960 bonds (distance) P-C4' energy: -75.009 flat angles C4'-P-C4' energy: -90.675 flat angles P-C4'-P energy: -61.233 tors. eta vs tors. theta energy: -108.238 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: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1074.164495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.164495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.542749 (E_RNA) where: Base-Base interactions energy: -709.048 where: short stacking energy: -326.204 Base-Backbone interact. energy: -2.183 local terms energy: -364.312290 where: bonds (distance) C4'-P energy: -70.159 bonds (distance) P-C4' energy: -74.221 flat angles C4'-P-C4' energy: -82.000 flat angles P-C4'-P energy: -50.635 tors. eta vs tors. theta energy: -87.297 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1021.390986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.390986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.442546 (E_RNA) where: Base-Base interactions energy: -678.824 where: short stacking energy: -299.619 Base-Backbone interact. energy: -0.103 local terms energy: -344.515527 where: bonds (distance) C4'-P energy: -79.007 bonds (distance) P-C4' energy: -66.444 flat angles C4'-P-C4' energy: -79.134 flat angles P-C4'-P energy: -49.092 tors. eta vs tors. theta energy: -70.838 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -970.425718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.425718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.333422 (E_RNA) where: Base-Base interactions energy: -626.694 where: short stacking energy: -280.427 Base-Backbone interact. energy: -2.132 local terms energy: -343.506804 where: bonds (distance) C4'-P energy: -69.337 bonds (distance) P-C4' energy: -70.094 flat angles C4'-P-C4' energy: -85.588 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -77.543 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -921.153809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.153809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.263512 (E_RNA) where: Base-Base interactions energy: -592.522 where: short stacking energy: -252.634 Base-Backbone interact. energy: -1.354 local terms energy: -334.387084 where: bonds (distance) C4'-P energy: -62.075 bonds (distance) P-C4' energy: -81.248 flat angles C4'-P-C4' energy: -77.218 flat angles P-C4'-P energy: -48.216 tors. eta vs tors. theta energy: -65.631 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: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -887.262841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.262841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.819270 (E_RNA) where: Base-Base interactions energy: -588.418 where: short stacking energy: -258.128 Base-Backbone interact. energy: -0.572 local terms energy: -301.829299 where: bonds (distance) C4'-P energy: -60.867 bonds (distance) P-C4' energy: -66.629 flat angles C4'-P-C4' energy: -62.085 flat angles P-C4'-P energy: -44.260 tors. eta vs tors. theta energy: -67.989 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1546.661729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.661729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.591558 (E_RNA) where: Base-Base interactions energy: -1074.273 where: short stacking energy: -451.490 Base-Backbone interact. energy: -1.067 local terms energy: -475.250786 where: bonds (distance) C4'-P energy: -90.877 bonds (distance) P-C4' energy: -67.874 flat angles C4'-P-C4' energy: -105.817 flat angles P-C4'-P energy: -71.181 tors. eta vs tors. theta energy: -139.502 Dist. restrs. and SS energy: 3.930 (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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1467.628974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.628974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.929668 (E_RNA) where: Base-Base interactions energy: -1003.387 where: short stacking energy: -420.201 Base-Backbone interact. energy: -0.976 local terms energy: -463.566479 where: bonds (distance) C4'-P energy: -89.012 bonds (distance) P-C4' energy: -76.594 flat angles C4'-P-C4' energy: -100.416 flat angles P-C4'-P energy: -61.355 tors. eta vs tors. theta energy: -136.189 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1391.408581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.408581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.666236 (E_RNA) where: Base-Base interactions energy: -951.853 where: short stacking energy: -418.004 Base-Backbone interact. energy: 0.385 local terms energy: -445.197464 where: bonds (distance) C4'-P energy: -76.243 bonds (distance) P-C4' energy: -78.386 flat angles C4'-P-C4' energy: -97.195 flat angles P-C4'-P energy: -62.908 tors. eta vs tors. theta energy: -130.465 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1405.227862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.227862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.324978 (E_RNA) where: Base-Base interactions energy: -959.269 where: short stacking energy: -401.448 Base-Backbone interact. energy: -1.335 local terms energy: -455.720582 where: bonds (distance) C4'-P energy: -86.638 bonds (distance) P-C4' energy: -81.190 flat angles C4'-P-C4' energy: -90.457 flat angles P-C4'-P energy: -58.945 tors. eta vs tors. theta energy: -138.490 Dist. restrs. and SS energy: 11.097 (S_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: 391 Temperature: 1.100000 Total energy: -1216.353223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.353223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.049149 (E_RNA) where: Base-Base interactions energy: -818.864 where: short stacking energy: -352.661 Base-Backbone interact. energy: -2.937 local terms energy: -395.248586 where: bonds (distance) C4'-P energy: -73.653 bonds (distance) P-C4' energy: -71.134 flat angles C4'-P-C4' energy: -86.311 flat angles P-C4'-P energy: -61.605 tors. eta vs tors. theta energy: -102.546 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: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1050.663077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.663077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.402172 (E_RNA) where: Base-Base interactions energy: -673.279 where: short stacking energy: -285.442 Base-Backbone interact. energy: -2.002 local terms energy: -377.120699 where: bonds (distance) C4'-P energy: -84.078 bonds (distance) P-C4' energy: -74.060 flat angles C4'-P-C4' energy: -86.970 flat angles P-C4'-P energy: -49.354 tors. eta vs tors. theta energy: -82.659 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: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1013.422259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.422259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.365588 (E_RNA) where: Base-Base interactions energy: -648.823 where: short stacking energy: -272.041 Base-Backbone interact. energy: 1.281 local terms energy: -367.823366 where: bonds (distance) C4'-P energy: -70.845 bonds (distance) P-C4' energy: -97.345 flat angles C4'-P-C4' energy: -67.929 flat angles P-C4'-P energy: -57.345 tors. eta vs tors. theta energy: -74.360 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: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -952.798306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.798306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.226431 (E_RNA) where: Base-Base interactions energy: -586.917 where: short stacking energy: -266.311 Base-Backbone interact. energy: -1.622 local terms energy: -367.686863 where: bonds (distance) C4'-P energy: -70.003 bonds (distance) P-C4' energy: -83.290 flat angles C4'-P-C4' energy: -77.308 flat angles P-C4'-P energy: -63.024 tors. eta vs tors. theta energy: -74.063 Dist. restrs. and SS energy: 3.428 (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: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -934.076233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.076233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.661074 (E_RNA) where: Base-Base interactions energy: -605.516 where: short stacking energy: -242.026 Base-Backbone interact. energy: -3.006 local terms energy: -329.138965 where: bonds (distance) C4'-P energy: -67.021 bonds (distance) P-C4' energy: -77.570 flat angles C4'-P-C4' energy: -66.603 flat angles P-C4'-P energy: -47.671 tors. eta vs tors. theta energy: -70.274 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -913.379702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.379702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.034236 (E_RNA) where: Base-Base interactions energy: -615.567 where: short stacking energy: -254.019 Base-Backbone interact. energy: -1.863 local terms energy: -297.603761 where: bonds (distance) C4'-P energy: -62.389 bonds (distance) P-C4' energy: -75.753 flat angles C4'-P-C4' energy: -76.394 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1560.454323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.454323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.335466 (E_RNA) where: Base-Base interactions energy: -1069.660 where: short stacking energy: -457.586 Base-Backbone interact. energy: -0.065 local terms energy: -493.610057 where: bonds (distance) C4'-P energy: -84.895 bonds (distance) P-C4' energy: -87.878 flat angles C4'-P-C4' energy: -105.653 flat angles P-C4'-P energy: -68.251 tors. eta vs tors. theta energy: -146.933 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: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1457.987886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.987886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.362501 (E_RNA) where: Base-Base interactions energy: -998.580 where: short stacking energy: -434.942 Base-Backbone interact. energy: -1.233 local terms energy: -458.549439 where: bonds (distance) C4'-P energy: -86.831 bonds (distance) P-C4' energy: -81.876 flat angles C4'-P-C4' energy: -91.088 flat angles P-C4'-P energy: -60.911 tors. eta vs tors. theta energy: -137.844 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: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1406.579140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.579140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.530910 (E_RNA) where: Base-Base interactions energy: -975.134 where: short stacking energy: -432.712 Base-Backbone interact. energy: 6.368 local terms energy: -448.765020 where: bonds (distance) C4'-P energy: -68.974 bonds (distance) P-C4' energy: -84.787 flat angles C4'-P-C4' energy: -94.691 flat angles P-C4'-P energy: -67.993 tors. eta vs tors. theta energy: -132.319 Dist. restrs. and SS energy: 10.952 (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: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1384.593511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.593511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.536836 (E_RNA) where: Base-Base interactions energy: -950.063 where: short stacking energy: -405.853 Base-Backbone interact. energy: -1.739 local terms energy: -438.733973 where: bonds (distance) C4'-P energy: -77.513 bonds (distance) P-C4' energy: -79.937 flat angles C4'-P-C4' energy: -97.089 flat angles P-C4'-P energy: -52.450 tors. eta vs tors. theta energy: -131.746 Dist. restrs. and SS energy: 5.943 (S_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: -1265.202697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.202697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.821359 (E_RNA) where: Base-Base interactions energy: -846.026 where: short stacking energy: -364.053 Base-Backbone interact. energy: -1.541 local terms energy: -418.253560 where: bonds (distance) C4'-P energy: -69.650 bonds (distance) P-C4' energy: -85.955 flat angles C4'-P-C4' energy: -87.710 flat angles P-C4'-P energy: -62.077 tors. eta vs tors. theta energy: -112.862 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: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1089.877329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.877329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.494792 (E_RNA) where: Base-Base interactions energy: -712.092 where: short stacking energy: -314.526 Base-Backbone interact. energy: -0.284 local terms energy: -379.119197 where: bonds (distance) C4'-P energy: -72.047 bonds (distance) P-C4' energy: -84.709 flat angles C4'-P-C4' energy: -81.964 flat angles P-C4'-P energy: -59.145 tors. eta vs tors. theta energy: -81.254 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1033.750413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.750413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.138615 (E_RNA) where: Base-Base interactions energy: -689.208 where: short stacking energy: -308.046 Base-Backbone interact. energy: -1.807 local terms energy: -345.123654 where: bonds (distance) C4'-P energy: -73.445 bonds (distance) P-C4' energy: -83.803 flat angles C4'-P-C4' energy: -69.986 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -75.920 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -995.742350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.742350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.737094 (E_RNA) where: Base-Base interactions energy: -645.120 where: short stacking energy: -265.250 Base-Backbone interact. energy: -1.445 local terms energy: -353.172813 where: bonds (distance) C4'-P energy: -69.310 bonds (distance) P-C4' energy: -76.413 flat angles C4'-P-C4' energy: -82.142 flat angles P-C4'-P energy: -57.656 tors. eta vs tors. theta energy: -67.652 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -926.314058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.314058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.981414 (E_RNA) where: Base-Base interactions energy: -611.929 where: short stacking energy: -264.594 Base-Backbone interact. energy: 2.019 local terms energy: -319.071595 where: bonds (distance) C4'-P energy: -75.060 bonds (distance) P-C4' energy: -81.592 flat angles C4'-P-C4' energy: -78.405 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -56.820 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: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -841.545531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.545531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.174605 (E_RNA) where: Base-Base interactions energy: -534.657 where: short stacking energy: -247.393 Base-Backbone interact. energy: -3.601 local terms energy: -309.916634 where: bonds (distance) C4'-P energy: -73.177 bonds (distance) P-C4' energy: -72.220 flat angles C4'-P-C4' energy: -64.953 flat angles P-C4'-P energy: -44.614 tors. eta vs tors. theta energy: -54.952 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1548.060152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.060152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.655876 (E_RNA) where: Base-Base interactions energy: -1067.996 where: short stacking energy: -451.118 Base-Backbone interact. energy: 3.110 local terms energy: -485.769816 where: bonds (distance) C4'-P energy: -80.287 bonds (distance) P-C4' energy: -83.162 flat angles C4'-P-C4' energy: -99.688 flat angles P-C4'-P energy: -77.583 tors. eta vs tors. theta energy: -145.050 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1471.143276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.143276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.908817 (E_RNA) where: Base-Base interactions energy: -994.466 where: short stacking energy: -433.656 Base-Backbone interact. energy: -2.857 local terms energy: -474.585940 where: bonds (distance) C4'-P energy: -85.943 bonds (distance) P-C4' energy: -92.991 flat angles C4'-P-C4' energy: -94.306 flat angles P-C4'-P energy: -63.854 tors. eta vs tors. theta energy: -137.493 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: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1440.202111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.202111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.888834 (E_RNA) where: Base-Base interactions energy: -990.190 where: short stacking energy: -432.598 Base-Backbone interact. energy: -1.237 local terms energy: -452.461272 where: bonds (distance) C4'-P energy: -65.663 bonds (distance) P-C4' energy: -91.629 flat angles C4'-P-C4' energy: -94.422 flat angles P-C4'-P energy: -64.990 tors. eta vs tors. theta energy: -135.758 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1358.213216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.213216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.393685 (E_RNA) where: Base-Base interactions energy: -913.453 where: short stacking energy: -402.402 Base-Backbone interact. energy: -1.206 local terms energy: -448.734892 where: bonds (distance) C4'-P energy: -76.741 bonds (distance) P-C4' energy: -79.626 flat angles C4'-P-C4' energy: -95.547 flat angles P-C4'-P energy: -68.061 tors. eta vs tors. theta energy: -128.759 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1194.207025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.207025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.568057 (E_RNA) where: Base-Base interactions energy: -792.176 where: short stacking energy: -364.118 Base-Backbone interact. energy: -0.154 local terms energy: -403.238075 where: bonds (distance) C4'-P energy: -82.015 bonds (distance) P-C4' energy: -76.959 flat angles C4'-P-C4' energy: -81.862 flat angles P-C4'-P energy: -55.808 tors. eta vs tors. theta energy: -106.595 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1062.601017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.601017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.611336 (E_RNA) where: Base-Base interactions energy: -696.137 where: short stacking energy: -312.406 Base-Backbone interact. energy: 0.480 local terms energy: -371.954801 where: bonds (distance) C4'-P energy: -80.794 bonds (distance) P-C4' energy: -75.038 flat angles C4'-P-C4' energy: -80.762 flat angles P-C4'-P energy: -48.647 tors. eta vs tors. theta energy: -86.714 Dist. restrs. and SS energy: 5.010 (S_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: 393 Temperature: 1.200000 Total energy: -1041.364256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.364256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.111157 (E_RNA) where: Base-Base interactions energy: -680.543 where: short stacking energy: -299.665 Base-Backbone interact. energy: -2.584 local terms energy: -360.984633 where: bonds (distance) C4'-P energy: -63.924 bonds (distance) P-C4' energy: -75.148 flat angles C4'-P-C4' energy: -82.712 flat angles P-C4'-P energy: -55.006 tors. eta vs tors. theta energy: -84.195 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: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -987.261682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.261682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.888687 (E_RNA) where: Base-Base interactions energy: -659.099 where: short stacking energy: -312.170 Base-Backbone interact. energy: -0.942 local terms energy: -332.847317 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -70.413 flat angles C4'-P-C4' energy: -81.341 flat angles P-C4'-P energy: -46.218 tors. eta vs tors. theta energy: -80.171 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -914.828621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.828621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.170529 (E_RNA) where: Base-Base interactions energy: -608.796 where: short stacking energy: -269.411 Base-Backbone interact. energy: 5.388 local terms energy: -314.762514 where: bonds (distance) C4'-P energy: -61.157 bonds (distance) P-C4' energy: -75.202 flat angles C4'-P-C4' energy: -76.522 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -60.110 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: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -880.800567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.800567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.626476 (E_RNA) where: Base-Base interactions energy: -573.935 where: short stacking energy: -251.108 Base-Backbone interact. energy: -0.848 local terms energy: -313.843340 where: bonds (distance) C4'-P energy: -67.549 bonds (distance) P-C4' energy: -73.650 flat angles C4'-P-C4' energy: -79.896 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1548.938523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.938523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.773202 (E_RNA) where: Base-Base interactions energy: -1094.342 where: short stacking energy: -447.295 Base-Backbone interact. energy: 9.276 local terms energy: -466.707050 where: bonds (distance) C4'-P energy: -89.362 bonds (distance) P-C4' energy: -84.481 flat angles C4'-P-C4' energy: -94.263 flat angles P-C4'-P energy: -64.005 tors. eta vs tors. theta energy: -134.596 Dist. restrs. and SS energy: 2.835 (S_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: 394 Temperature: 0.950000 Total energy: -1459.931919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.931919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.767452 (E_RNA) where: Base-Base interactions energy: -985.333 where: short stacking energy: -424.829 Base-Backbone interact. energy: -1.158 local terms energy: -474.276360 where: bonds (distance) C4'-P energy: -93.019 bonds (distance) P-C4' energy: -79.977 flat angles C4'-P-C4' energy: -97.049 flat angles P-C4'-P energy: -68.777 tors. eta vs tors. theta energy: -135.455 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: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1456.027636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.027636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.480008 (E_RNA) where: Base-Base interactions energy: -1016.445 where: short stacking energy: -425.269 Base-Backbone interact. energy: -1.038 local terms energy: -444.997092 where: bonds (distance) C4'-P energy: -79.004 bonds (distance) P-C4' energy: -76.709 flat angles C4'-P-C4' energy: -97.104 flat angles P-C4'-P energy: -63.980 tors. eta vs tors. theta energy: -128.199 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1365.157745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.157745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.974377 (E_RNA) where: Base-Base interactions energy: -951.789 where: short stacking energy: -402.177 Base-Backbone interact. energy: -0.946 local terms energy: -417.238886 where: bonds (distance) C4'-P energy: -68.248 bonds (distance) P-C4' energy: -86.076 flat angles C4'-P-C4' energy: -82.280 flat angles P-C4'-P energy: -57.291 tors. eta vs tors. theta energy: -123.344 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1194.652939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.652939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.969982 (E_RNA) where: Base-Base interactions energy: -785.919 where: short stacking energy: -362.912 Base-Backbone interact. energy: -0.912 local terms energy: -409.138686 where: bonds (distance) C4'-P energy: -72.779 bonds (distance) P-C4' energy: -81.538 flat angles C4'-P-C4' energy: -90.848 flat angles P-C4'-P energy: -66.826 tors. eta vs tors. theta energy: -97.147 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: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1068.578202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.578202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.996817 (E_RNA) where: Base-Base interactions energy: -709.401 where: short stacking energy: -290.582 Base-Backbone interact. energy: -2.613 local terms energy: -359.982909 where: bonds (distance) C4'-P energy: -79.338 bonds (distance) P-C4' energy: -66.459 flat angles C4'-P-C4' energy: -72.605 flat angles P-C4'-P energy: -54.522 tors. eta vs tors. theta energy: -87.059 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1037.212104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.212104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.772969 (E_RNA) where: Base-Base interactions energy: -676.029 where: short stacking energy: -300.706 Base-Backbone interact. energy: -0.765 local terms energy: -364.979456 where: bonds (distance) C4'-P energy: -73.672 bonds (distance) P-C4' energy: -73.961 flat angles C4'-P-C4' energy: -83.870 flat angles P-C4'-P energy: -51.154 tors. eta vs tors. theta energy: -82.323 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -951.223483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.223483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.820982 (E_RNA) where: Base-Base interactions energy: -635.519 where: short stacking energy: -276.150 Base-Backbone interact. energy: -0.750 local terms energy: -319.551844 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -63.492 flat angles C4'-P-C4' energy: -74.747 flat angles P-C4'-P energy: -51.802 tors. eta vs tors. theta energy: -75.057 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -919.505607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.505607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.434769 (E_RNA) where: Base-Base interactions energy: -586.244 where: short stacking energy: -253.150 Base-Backbone interact. energy: 0.277 local terms energy: -336.466930 where: bonds (distance) C4'-P energy: -81.158 bonds (distance) P-C4' energy: -69.956 flat angles C4'-P-C4' energy: -80.860 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -68.189 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -873.108016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.108016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.545582 (E_RNA) where: Base-Base interactions energy: -574.064 where: short stacking energy: -244.572 Base-Backbone interact. energy: -2.288 local terms energy: -301.193479 where: bonds (distance) C4'-P energy: -66.871 bonds (distance) P-C4' energy: -77.324 flat angles C4'-P-C4' energy: -63.047 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -61.795 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1554.732235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.732235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.156749 (E_RNA) where: Base-Base interactions energy: -1072.594 where: short stacking energy: -458.183 Base-Backbone interact. energy: -1.533 local terms energy: -484.029670 where: bonds (distance) C4'-P energy: -93.776 bonds (distance) P-C4' energy: -82.885 flat angles C4'-P-C4' energy: -96.418 flat angles P-C4'-P energy: -68.558 tors. eta vs tors. theta energy: -142.393 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1455.015054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.015054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.399513 (E_RNA) where: Base-Base interactions energy: -993.445 where: short stacking energy: -411.716 Base-Backbone interact. energy: -2.958 local terms energy: -458.996466 where: bonds (distance) C4'-P energy: -74.191 bonds (distance) P-C4' energy: -92.191 flat angles C4'-P-C4' energy: -102.876 flat angles P-C4'-P energy: -60.225 tors. eta vs tors. theta energy: -129.514 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1437.162268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.162268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.623876 (E_RNA) where: Base-Base interactions energy: -988.100 where: short stacking energy: -424.413 Base-Backbone interact. energy: -0.590 local terms energy: -454.934185 where: bonds (distance) C4'-P energy: -72.987 bonds (distance) P-C4' energy: -80.796 flat angles C4'-P-C4' energy: -91.636 flat angles P-C4'-P energy: -77.051 tors. eta vs tors. theta energy: -132.464 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1368.576160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.576160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.249502 (E_RNA) where: Base-Base interactions energy: -950.128 where: short stacking energy: -398.789 Base-Backbone interact. energy: -1.712 local terms energy: -422.409206 where: bonds (distance) C4'-P energy: -68.495 bonds (distance) P-C4' energy: -76.456 flat angles C4'-P-C4' energy: -83.548 flat angles P-C4'-P energy: -73.896 tors. eta vs tors. theta energy: -120.013 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: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1228.615560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.615560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.308224 (E_RNA) where: Base-Base interactions energy: -842.072 where: short stacking energy: -356.341 Base-Backbone interact. energy: -0.466 local terms energy: -386.770221 where: bonds (distance) C4'-P energy: -72.681 bonds (distance) P-C4' energy: -71.813 flat angles C4'-P-C4' energy: -85.253 flat angles P-C4'-P energy: -54.357 tors. eta vs tors. theta energy: -102.666 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1098.359766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.359766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.960727 (E_RNA) where: Base-Base interactions energy: -726.208 where: short stacking energy: -313.390 Base-Backbone interact. energy: 2.222 local terms energy: -379.974516 where: bonds (distance) C4'-P energy: -80.030 bonds (distance) P-C4' energy: -83.366 flat angles C4'-P-C4' energy: -80.427 flat angles P-C4'-P energy: -46.840 tors. eta vs tors. theta energy: -89.312 Dist. restrs. and SS energy: 5.601 (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: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1048.944233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.944233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.012691 (E_RNA) where: Base-Base interactions energy: -674.871 where: short stacking energy: -294.165 Base-Backbone interact. energy: -3.639 local terms energy: -373.503231 where: bonds (distance) C4'-P energy: -74.402 bonds (distance) P-C4' energy: -81.247 flat angles C4'-P-C4' energy: -85.328 flat angles P-C4'-P energy: -53.206 tors. eta vs tors. theta energy: -79.321 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -977.437330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.437330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.714349 (E_RNA) where: Base-Base interactions energy: -653.429 where: short stacking energy: -283.004 Base-Backbone interact. energy: 2.280 local terms energy: -332.565410 where: bonds (distance) C4'-P energy: -54.854 bonds (distance) P-C4' energy: -71.766 flat angles C4'-P-C4' energy: -82.441 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -81.232 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -897.064056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.064056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.018179 (E_RNA) where: Base-Base interactions energy: -577.567 where: short stacking energy: -259.952 Base-Backbone interact. energy: -1.827 local terms energy: -319.623551 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -74.489 flat angles C4'-P-C4' energy: -74.896 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -74.206 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -866.559064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.559064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.311535 (E_RNA) where: Base-Base interactions energy: -556.340 where: short stacking energy: -215.531 Base-Backbone interact. energy: 1.295 local terms energy: -316.265980 where: bonds (distance) C4'-P energy: -73.227 bonds (distance) P-C4' energy: -80.254 flat angles C4'-P-C4' energy: -59.879 flat angles P-C4'-P energy: -47.475 tors. eta vs tors. theta energy: -55.431 Dist. restrs. and SS energy: 4.752 (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: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1547.390213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.390213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.420525 (E_RNA) where: Base-Base interactions energy: -1069.715 where: short stacking energy: -438.007 Base-Backbone interact. energy: 0.564 local terms energy: -482.269074 where: bonds (distance) C4'-P energy: -85.203 bonds (distance) P-C4' energy: -88.489 flat angles C4'-P-C4' energy: -100.419 flat angles P-C4'-P energy: -70.228 tors. eta vs tors. theta energy: -137.931 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1455.010826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.010826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.333990 (E_RNA) where: Base-Base interactions energy: -992.948 where: short stacking energy: -423.311 Base-Backbone interact. energy: -2.802 local terms energy: -459.583966 where: bonds (distance) C4'-P energy: -84.386 bonds (distance) P-C4' energy: -85.642 flat angles C4'-P-C4' energy: -87.393 flat angles P-C4'-P energy: -68.795 tors. eta vs tors. theta energy: -133.367 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: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1421.532413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.532413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.673824 (E_RNA) where: Base-Base interactions energy: -969.536 where: short stacking energy: -420.051 Base-Backbone interact. energy: -1.085 local terms energy: -458.052695 where: bonds (distance) C4'-P energy: -78.263 bonds (distance) P-C4' energy: -86.662 flat angles C4'-P-C4' energy: -87.007 flat angles P-C4'-P energy: -68.303 tors. eta vs tors. theta energy: -137.818 Dist. restrs. and SS energy: 7.141 (S_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: -1375.139348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.139348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.772404 (E_RNA) where: Base-Base interactions energy: -966.007 where: short stacking energy: -417.400 Base-Backbone interact. energy: -1.240 local terms energy: -416.525437 where: bonds (distance) C4'-P energy: -67.783 bonds (distance) P-C4' energy: -62.808 flat angles C4'-P-C4' energy: -94.254 flat angles P-C4'-P energy: -53.660 tors. eta vs tors. theta energy: -138.020 Dist. restrs. and SS energy: 8.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1230.117947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.117947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.204345 (E_RNA) where: Base-Base interactions energy: -812.945 where: short stacking energy: -345.480 Base-Backbone interact. energy: -0.869 local terms energy: -417.390970 where: bonds (distance) C4'-P energy: -87.784 bonds (distance) P-C4' energy: -70.764 flat angles C4'-P-C4' energy: -95.750 flat angles P-C4'-P energy: -58.500 tors. eta vs tors. theta energy: -104.593 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1136.110308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.110308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.600344 (E_RNA) where: Base-Base interactions energy: -747.859 where: short stacking energy: -332.456 Base-Backbone interact. energy: 1.371 local terms energy: -393.111632 where: bonds (distance) C4'-P energy: -80.266 bonds (distance) P-C4' energy: -70.164 flat angles C4'-P-C4' energy: -88.044 flat angles P-C4'-P energy: -54.272 tors. eta vs tors. theta energy: -100.366 Dist. restrs. and SS energy: 3.490 (S_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: 396 Temperature: 1.200000 Total energy: -1087.387966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.387966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.171336 (E_RNA) where: Base-Base interactions energy: -707.499 where: short stacking energy: -312.991 Base-Backbone interact. energy: -0.140 local terms energy: -382.532737 where: bonds (distance) C4'-P energy: -71.717 bonds (distance) P-C4' energy: -83.668 flat angles C4'-P-C4' energy: -76.470 flat angles P-C4'-P energy: -60.737 tors. eta vs tors. theta energy: -89.940 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1009.625974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.625974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.692376 (E_RNA) where: Base-Base interactions energy: -649.286 where: short stacking energy: -303.812 Base-Backbone interact. energy: -2.714 local terms energy: -359.692997 where: bonds (distance) C4'-P energy: -72.551 bonds (distance) P-C4' energy: -71.858 flat angles C4'-P-C4' energy: -85.404 flat angles P-C4'-P energy: -53.251 tors. eta vs tors. theta energy: -76.629 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -910.764943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.764943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.989332 (E_RNA) where: Base-Base interactions energy: -583.344 where: short stacking energy: -252.320 Base-Backbone interact. energy: -0.807 local terms energy: -328.838442 where: bonds (distance) C4'-P energy: -56.788 bonds (distance) P-C4' energy: -81.292 flat angles C4'-P-C4' energy: -74.800 flat angles P-C4'-P energy: -47.696 tors. eta vs tors. theta energy: -68.262 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -851.201379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.201379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.643080 (E_RNA) where: Base-Base interactions energy: -539.730 where: short stacking energy: -221.723 Base-Backbone interact. energy: -1.174 local terms energy: -316.738843 where: bonds (distance) C4'-P energy: -60.702 bonds (distance) P-C4' energy: -71.138 flat angles C4'-P-C4' energy: -66.994 flat angles P-C4'-P energy: -52.817 tors. eta vs tors. theta energy: -65.089 Dist. restrs. and SS energy: 6.442 (S_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: 397 Temperature: 0.900000 Total energy: -1556.705395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.705395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.363320 (E_RNA) where: Base-Base interactions energy: -1077.275 where: short stacking energy: -452.652 Base-Backbone interact. energy: -0.888 local terms energy: -484.201029 where: bonds (distance) C4'-P energy: -85.976 bonds (distance) P-C4' energy: -85.933 flat angles C4'-P-C4' energy: -100.078 flat angles P-C4'-P energy: -70.765 tors. eta vs tors. theta energy: -141.449 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1434.528260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.528260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.250178 (E_RNA) where: Base-Base interactions energy: -987.545 where: short stacking energy: -417.345 Base-Backbone interact. energy: -0.399 local terms energy: -447.307023 where: bonds (distance) C4'-P energy: -92.110 bonds (distance) P-C4' energy: -72.888 flat angles C4'-P-C4' energy: -84.242 flat angles P-C4'-P energy: -65.293 tors. eta vs tors. theta energy: -132.773 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: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1422.748402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.748402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.478474 (E_RNA) where: Base-Base interactions energy: -967.048 where: short stacking energy: -429.388 Base-Backbone interact. energy: -1.218 local terms energy: -462.212912 where: bonds (distance) C4'-P energy: -81.255 bonds (distance) P-C4' energy: -80.550 flat angles C4'-P-C4' energy: -94.937 flat angles P-C4'-P energy: -69.929 tors. eta vs tors. theta energy: -135.542 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1397.890801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.890801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.672234 (E_RNA) where: Base-Base interactions energy: -960.761 where: short stacking energy: -407.877 Base-Backbone interact. energy: -0.732 local terms energy: -447.178759 where: bonds (distance) C4'-P energy: -75.766 bonds (distance) P-C4' energy: -78.605 flat angles C4'-P-C4' energy: -94.166 flat angles P-C4'-P energy: -64.126 tors. eta vs tors. theta energy: -134.515 Dist. restrs. and SS energy: 10.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1216.580138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.580138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.277677 (E_RNA) where: Base-Base interactions energy: -829.764 where: short stacking energy: -357.446 Base-Backbone interact. energy: -1.739 local terms energy: -385.774996 where: bonds (distance) C4'-P energy: -75.505 bonds (distance) P-C4' energy: -72.502 flat angles C4'-P-C4' energy: -70.769 flat angles P-C4'-P energy: -59.183 tors. eta vs tors. theta energy: -107.816 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: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1100.298219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.298219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.377029 (E_RNA) where: Base-Base interactions energy: -717.538 where: short stacking energy: -304.278 Base-Backbone interact. energy: -0.176 local terms energy: -385.662973 where: bonds (distance) C4'-P energy: -85.554 bonds (distance) P-C4' energy: -72.815 flat angles C4'-P-C4' energy: -78.896 flat angles P-C4'-P energy: -55.950 tors. eta vs tors. theta energy: -92.448 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1034.406060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.406060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.297948 (E_RNA) where: Base-Base interactions energy: -668.862 where: short stacking energy: -295.833 Base-Backbone interact. energy: -1.372 local terms energy: -365.064395 where: bonds (distance) C4'-P energy: -77.102 bonds (distance) P-C4' energy: -80.196 flat angles C4'-P-C4' energy: -73.822 flat angles P-C4'-P energy: -53.801 tors. eta vs tors. theta energy: -80.143 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -962.128626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.128626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.112362 (E_RNA) where: Base-Base interactions energy: -615.299 where: short stacking energy: -264.086 Base-Backbone interact. energy: -1.195 local terms energy: -346.618217 where: bonds (distance) C4'-P energy: -73.478 bonds (distance) P-C4' energy: -76.692 flat angles C4'-P-C4' energy: -84.385 flat angles P-C4'-P energy: -54.367 tors. eta vs tors. theta energy: -57.697 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: 397 Temperature: 1.300000 Total energy: -920.200605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.200605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.334124 (E_RNA) where: Base-Base interactions energy: -589.464 where: short stacking energy: -259.602 Base-Backbone interact. energy: 0.894 local terms energy: -332.763951 where: bonds (distance) C4'-P energy: -58.873 bonds (distance) P-C4' energy: -65.570 flat angles C4'-P-C4' energy: -82.362 flat angles P-C4'-P energy: -52.222 tors. eta vs tors. theta energy: -73.737 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: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -840.923651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.923651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.921569 (E_RNA) where: Base-Base interactions energy: -546.520 where: short stacking energy: -229.397 Base-Backbone interact. energy: -0.988 local terms energy: -297.413561 where: bonds (distance) C4'-P energy: -74.428 bonds (distance) P-C4' energy: -64.225 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -57.390 Dist. restrs. and SS energy: 3.998 (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: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1548.766445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.766445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.149889 (E_RNA) where: Base-Base interactions energy: -1051.420 where: short stacking energy: -435.790 Base-Backbone interact. energy: -1.588 local terms energy: -501.141416 where: bonds (distance) C4'-P energy: -95.838 bonds (distance) P-C4' energy: -98.376 flat angles C4'-P-C4' energy: -99.204 flat angles P-C4'-P energy: -71.548 tors. eta vs tors. theta energy: -136.175 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1434.958370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.958370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.478803 (E_RNA) where: Base-Base interactions energy: -990.559 where: short stacking energy: -419.074 Base-Backbone interact. energy: -1.289 local terms energy: -444.630514 where: bonds (distance) C4'-P energy: -79.482 bonds (distance) P-C4' energy: -81.495 flat angles C4'-P-C4' energy: -99.514 flat angles P-C4'-P energy: -49.846 tors. eta vs tors. theta energy: -134.294 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1411.471604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.471604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.965549 (E_RNA) where: Base-Base interactions energy: -961.948 where: short stacking energy: -421.758 Base-Backbone interact. energy: -1.401 local terms energy: -455.616299 where: bonds (distance) C4'-P energy: -83.368 bonds (distance) P-C4' energy: -71.807 flat angles C4'-P-C4' energy: -96.966 flat angles P-C4'-P energy: -63.735 tors. eta vs tors. theta energy: -139.740 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: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1357.584604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.584604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.968230 (E_RNA) where: Base-Base interactions energy: -903.559 where: short stacking energy: -386.989 Base-Backbone interact. energy: -0.760 local terms energy: -459.648840 where: bonds (distance) C4'-P energy: -84.922 bonds (distance) P-C4' energy: -80.015 flat angles C4'-P-C4' energy: -86.537 flat angles P-C4'-P energy: -70.036 tors. eta vs tors. theta energy: -138.140 Dist. restrs. and SS energy: 6.384 (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: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1181.537802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.537802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.518616 (E_RNA) where: Base-Base interactions energy: -775.316 where: short stacking energy: -346.941 Base-Backbone interact. energy: -1.795 local terms energy: -405.408032 where: bonds (distance) C4'-P energy: -74.368 bonds (distance) P-C4' energy: -87.319 flat angles C4'-P-C4' energy: -87.233 flat angles P-C4'-P energy: -59.151 tors. eta vs tors. theta energy: -97.338 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: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1134.447792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.447792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.663142 (E_RNA) where: Base-Base interactions energy: -753.113 where: short stacking energy: -330.317 Base-Backbone interact. energy: -2.317 local terms energy: -382.232639 where: bonds (distance) C4'-P energy: -80.338 bonds (distance) P-C4' energy: -77.833 flat angles C4'-P-C4' energy: -79.155 flat angles P-C4'-P energy: -49.559 tors. eta vs tors. theta energy: -95.347 Dist. restrs. and SS energy: 3.215 (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: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1070.241924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.241924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.944952 (E_RNA) where: Base-Base interactions energy: -693.521 where: short stacking energy: -301.094 Base-Backbone interact. energy: -0.430 local terms energy: -377.994365 where: bonds (distance) C4'-P energy: -72.257 bonds (distance) P-C4' energy: -94.585 flat angles C4'-P-C4' energy: -82.461 flat angles P-C4'-P energy: -52.305 tors. eta vs tors. theta energy: -76.385 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -980.709479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.709479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.913200 (E_RNA) where: Base-Base interactions energy: -628.388 where: short stacking energy: -275.011 Base-Backbone interact. energy: -1.161 local terms energy: -352.364195 where: bonds (distance) C4'-P energy: -63.154 bonds (distance) P-C4' energy: -86.295 flat angles C4'-P-C4' energy: -77.645 flat angles P-C4'-P energy: -55.871 tors. eta vs tors. theta energy: -69.400 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -943.585576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.585576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.873738 (E_RNA) where: Base-Base interactions energy: -613.110 where: short stacking energy: -269.580 Base-Backbone interact. energy: 0.149 local terms energy: -332.912587 where: bonds (distance) C4'-P energy: -74.230 bonds (distance) P-C4' energy: -63.293 flat angles C4'-P-C4' energy: -82.239 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -71.234 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -856.387228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.387228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.487284 (E_RNA) where: Base-Base interactions energy: -573.742 where: short stacking energy: -241.001 Base-Backbone interact. energy: -1.147 local terms energy: -285.598455 where: bonds (distance) C4'-P energy: -56.900 bonds (distance) P-C4' energy: -63.651 flat angles C4'-P-C4' energy: -71.220 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -58.695 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1549.581911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.581911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.388312 (E_RNA) where: Base-Base interactions energy: -1068.757 where: short stacking energy: -442.259 Base-Backbone interact. energy: 3.709 local terms energy: -488.339593 where: bonds (distance) C4'-P energy: -90.348 bonds (distance) P-C4' energy: -86.371 flat angles C4'-P-C4' energy: -101.589 flat angles P-C4'-P energy: -68.392 tors. eta vs tors. theta energy: -141.640 Dist. restrs. and SS energy: 3.806 (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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1433.942703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.942703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.892040 (E_RNA) where: Base-Base interactions energy: -986.167 where: short stacking energy: -396.894 Base-Backbone interact. energy: -4.343 local terms energy: -447.381984 where: bonds (distance) C4'-P energy: -88.036 bonds (distance) P-C4' energy: -90.726 flat angles C4'-P-C4' energy: -88.708 flat angles P-C4'-P energy: -52.121 tors. eta vs tors. theta energy: -127.792 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1407.751364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.751364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.834798 (E_RNA) where: Base-Base interactions energy: -973.077 where: short stacking energy: -401.508 Base-Backbone interact. energy: -1.037 local terms energy: -441.721078 where: bonds (distance) C4'-P energy: -83.993 bonds (distance) P-C4' energy: -82.785 flat angles C4'-P-C4' energy: -78.855 flat angles P-C4'-P energy: -67.605 tors. eta vs tors. theta energy: -128.483 Dist. restrs. and SS energy: 8.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1354.962462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.962462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.704784 (E_RNA) where: Base-Base interactions energy: -919.068 where: short stacking energy: -383.194 Base-Backbone interact. energy: -1.682 local terms energy: -438.955303 where: bonds (distance) C4'-P energy: -72.213 bonds (distance) P-C4' energy: -82.624 flat angles C4'-P-C4' energy: -96.490 flat angles P-C4'-P energy: -63.635 tors. eta vs tors. theta energy: -123.993 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1155.904192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.904192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.956896 (E_RNA) where: Base-Base interactions energy: -756.334 where: short stacking energy: -334.334 Base-Backbone interact. energy: 0.362 local terms energy: -400.985106 where: bonds (distance) C4'-P energy: -74.685 bonds (distance) P-C4' energy: -80.030 flat angles C4'-P-C4' energy: -93.854 flat angles P-C4'-P energy: -53.690 tors. eta vs tors. theta energy: -98.726 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1143.623181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.623181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.368746 (E_RNA) where: Base-Base interactions energy: -761.663 where: short stacking energy: -331.248 Base-Backbone interact. energy: -0.214 local terms energy: -387.492431 where: bonds (distance) C4'-P energy: -72.738 bonds (distance) P-C4' energy: -77.767 flat angles C4'-P-C4' energy: -95.156 flat angles P-C4'-P energy: -47.246 tors. eta vs tors. theta energy: -94.585 Dist. restrs. and SS energy: 5.746 (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: 399 Temperature: 1.200000 Total energy: -1018.544668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.544668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.797406 (E_RNA) where: Base-Base interactions energy: -657.755 where: short stacking energy: -302.177 Base-Backbone interact. energy: -1.212 local terms energy: -361.829800 where: bonds (distance) C4'-P energy: -69.774 bonds (distance) P-C4' energy: -66.847 flat angles C4'-P-C4' energy: -86.792 flat angles P-C4'-P energy: -59.847 tors. eta vs tors. theta energy: -78.569 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -994.117473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.117473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.699101 (E_RNA) where: Base-Base interactions energy: -637.847 where: short stacking energy: -288.489 Base-Backbone interact. energy: -0.681 local terms energy: -356.171020 where: bonds (distance) C4'-P energy: -82.180 bonds (distance) P-C4' energy: -66.454 flat angles C4'-P-C4' energy: -86.479 flat angles P-C4'-P energy: -47.962 tors. eta vs tors. theta energy: -73.096 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: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -962.132846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.132846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.355336 (E_RNA) where: Base-Base interactions energy: -636.830 where: short stacking energy: -285.284 Base-Backbone interact. energy: -1.192 local terms energy: -325.333652 where: bonds (distance) C4'-P energy: -61.036 bonds (distance) P-C4' energy: -70.630 flat angles C4'-P-C4' energy: -69.552 flat angles P-C4'-P energy: -46.062 tors. eta vs tors. theta energy: -78.053 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -864.399810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.399810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.966255 (E_RNA) where: Base-Base interactions energy: -556.878 where: short stacking energy: -242.274 Base-Backbone interact. energy: 2.198 local terms energy: -315.286357 where: bonds (distance) C4'-P energy: -67.734 bonds (distance) P-C4' energy: -81.356 flat angles C4'-P-C4' energy: -76.522 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -53.200 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1570.219486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.219486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.674762 (E_RNA) where: Base-Base interactions energy: -1079.269 where: short stacking energy: -463.188 Base-Backbone interact. energy: -1.306 local terms energy: -493.099874 where: bonds (distance) C4'-P energy: -91.046 bonds (distance) P-C4' energy: -93.374 flat angles C4'-P-C4' energy: -104.699 flat angles P-C4'-P energy: -65.335 tors. eta vs tors. theta energy: -138.646 Dist. restrs. and SS energy: 3.455 (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: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1440.002326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.002326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.870373 (E_RNA) where: Base-Base interactions energy: -973.372 where: short stacking energy: -402.268 Base-Backbone interact. energy: -1.959 local terms energy: -465.539132 where: bonds (distance) C4'-P energy: -87.131 bonds (distance) P-C4' energy: -85.101 flat angles C4'-P-C4' energy: -98.263 flat angles P-C4'-P energy: -64.846 tors. eta vs tors. theta energy: -130.199 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: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1421.789912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.789912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.066081 (E_RNA) where: Base-Base interactions energy: -987.912 where: short stacking energy: -419.297 Base-Backbone interact. energy: -0.482 local terms energy: -442.672448 where: bonds (distance) C4'-P energy: -78.350 bonds (distance) P-C4' energy: -79.559 flat angles C4'-P-C4' energy: -93.048 flat angles P-C4'-P energy: -59.820 tors. eta vs tors. theta energy: -131.895 Dist. restrs. and SS energy: 9.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1397.380747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.380747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.694673 (E_RNA) where: Base-Base interactions energy: -960.630 where: short stacking energy: -403.997 Base-Backbone interact. energy: -0.663 local terms energy: -444.401109 where: bonds (distance) C4'-P energy: -66.918 bonds (distance) P-C4' energy: -78.478 flat angles C4'-P-C4' energy: -96.915 flat angles P-C4'-P energy: -69.744 tors. eta vs tors. theta energy: -132.345 Dist. restrs. and SS energy: 8.314 (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: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1180.889347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.889347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.818905 (E_RNA) where: Base-Base interactions energy: -795.669 where: short stacking energy: -341.699 Base-Backbone interact. energy: -1.458 local terms energy: -384.691683 where: bonds (distance) C4'-P energy: -70.707 bonds (distance) P-C4' energy: -86.724 flat angles C4'-P-C4' energy: -80.949 flat angles P-C4'-P energy: -52.633 tors. eta vs tors. theta energy: -93.679 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: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1134.385872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.385872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.568576 (E_RNA) where: Base-Base interactions energy: -777.089 where: short stacking energy: -336.470 Base-Backbone interact. energy: -1.489 local terms energy: -359.991218 where: bonds (distance) C4'-P energy: -69.527 bonds (distance) P-C4' energy: -72.533 flat angles C4'-P-C4' energy: -80.368 flat angles P-C4'-P energy: -49.419 tors. eta vs tors. theta energy: -88.143 Dist. restrs. and SS energy: 4.183 (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: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1006.408359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.408359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.186335 (E_RNA) where: Base-Base interactions energy: -645.300 where: short stacking energy: -307.483 Base-Backbone interact. energy: 0.625 local terms energy: -363.511889 where: bonds (distance) C4'-P energy: -67.672 bonds (distance) P-C4' energy: -77.341 flat angles C4'-P-C4' energy: -81.478 flat angles P-C4'-P energy: -53.981 tors. eta vs tors. theta energy: -83.040 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: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1013.011715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.011715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.656283 (E_RNA) where: Base-Base interactions energy: -659.400 where: short stacking energy: -280.788 Base-Backbone interact. energy: 1.978 local terms energy: -359.234345 where: bonds (distance) C4'-P energy: -67.951 bonds (distance) P-C4' energy: -79.682 flat angles C4'-P-C4' energy: -78.295 flat angles P-C4'-P energy: -58.321 tors. eta vs tors. theta energy: -74.985 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -973.659751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.659751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.762674 (E_RNA) where: Base-Base interactions energy: -640.058 where: short stacking energy: -274.273 Base-Backbone interact. energy: -1.180 local terms energy: -333.524937 where: bonds (distance) C4'-P energy: -69.798 bonds (distance) P-C4' energy: -78.492 flat angles C4'-P-C4' energy: -74.939 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -67.376 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: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -841.409284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.409284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.631702 (E_RNA) where: Base-Base interactions energy: -555.295 where: short stacking energy: -227.668 Base-Backbone interact. energy: -1.560 local terms energy: -290.776544 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -69.514 flat angles C4'-P-C4' energy: -60.650 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -62.778 Dist. restrs. and SS energy: 6.222 (S_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: 401 Temperature: 0.900000 Total energy: -1555.801208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.801208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.665888 (E_RNA) where: Base-Base interactions energy: -1067.293 where: short stacking energy: -461.557 Base-Backbone interact. energy: -0.284 local terms energy: -491.088372 where: bonds (distance) C4'-P energy: -86.926 bonds (distance) P-C4' energy: -90.059 flat angles C4'-P-C4' energy: -98.075 flat angles P-C4'-P energy: -76.853 tors. eta vs tors. theta energy: -139.176 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1445.672117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.672117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.713034 (E_RNA) where: Base-Base interactions energy: -1001.889 where: short stacking energy: -410.557 Base-Backbone interact. energy: -0.918 local terms energy: -448.906307 where: bonds (distance) C4'-P energy: -85.255 bonds (distance) P-C4' energy: -66.580 flat angles C4'-P-C4' energy: -94.732 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -128.430 Dist. restrs. and SS energy: 6.041 (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: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1399.267080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.267080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.414158 (E_RNA) where: Base-Base interactions energy: -971.430 where: short stacking energy: -404.415 Base-Backbone interact. energy: -1.123 local terms energy: -434.861642 where: bonds (distance) C4'-P energy: -83.322 bonds (distance) P-C4' energy: -75.139 flat angles C4'-P-C4' energy: -86.834 flat angles P-C4'-P energy: -59.665 tors. eta vs tors. theta energy: -129.902 Dist. restrs. and SS energy: 8.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1410.293278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.293278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.925303 (E_RNA) where: Base-Base interactions energy: -972.886 where: short stacking energy: -418.802 Base-Backbone interact. energy: 4.288 local terms energy: -448.327558 where: bonds (distance) C4'-P energy: -79.689 bonds (distance) P-C4' energy: -89.062 flat angles C4'-P-C4' energy: -83.109 flat angles P-C4'-P energy: -63.941 tors. eta vs tors. theta energy: -132.526 Dist. restrs. and SS energy: 6.632 (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: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1193.118774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.118774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.713380 (E_RNA) where: Base-Base interactions energy: -818.754 where: short stacking energy: -353.904 Base-Backbone interact. energy: 1.179 local terms energy: -376.139185 where: bonds (distance) C4'-P energy: -69.780 bonds (distance) P-C4' energy: -60.831 flat angles C4'-P-C4' energy: -95.371 flat angles P-C4'-P energy: -49.598 tors. eta vs tors. theta energy: -100.558 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1124.203192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.203192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.192284 (E_RNA) where: Base-Base interactions energy: -762.654 where: short stacking energy: -328.830 Base-Backbone interact. energy: 4.352 local terms energy: -368.890306 where: bonds (distance) C4'-P energy: -68.194 bonds (distance) P-C4' energy: -89.938 flat angles C4'-P-C4' energy: -76.480 flat angles P-C4'-P energy: -45.092 tors. eta vs tors. theta energy: -89.186 Dist. restrs. and SS energy: 2.989 (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: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1007.569497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.569497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.417437 (E_RNA) where: Base-Base interactions energy: -644.612 where: short stacking energy: -289.586 Base-Backbone interact. energy: -0.231 local terms energy: -363.573735 where: bonds (distance) C4'-P energy: -79.160 bonds (distance) P-C4' energy: -76.994 flat angles C4'-P-C4' energy: -82.409 flat angles P-C4'-P energy: -52.562 tors. eta vs tors. theta energy: -72.448 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: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1019.160604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.160604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.987594 (E_RNA) where: Base-Base interactions energy: -664.545 where: short stacking energy: -313.180 Base-Backbone interact. energy: -2.528 local terms energy: -353.914606 where: bonds (distance) C4'-P energy: -78.187 bonds (distance) P-C4' energy: -74.988 flat angles C4'-P-C4' energy: -66.412 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -96.213 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1003.676904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.676904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.863362 (E_RNA) where: Base-Base interactions energy: -657.768 where: short stacking energy: -279.180 Base-Backbone interact. energy: 1.212 local terms energy: -351.307380 where: bonds (distance) C4'-P energy: -80.224 bonds (distance) P-C4' energy: -72.678 flat angles C4'-P-C4' energy: -80.791 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -75.321 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -856.314288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.314288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.709729 (E_RNA) where: Base-Base interactions energy: -548.974 where: short stacking energy: -244.138 Base-Backbone interact. energy: -0.435 local terms energy: -310.300891 where: bonds (distance) C4'-P energy: -81.649 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -70.126 flat angles P-C4'-P energy: -45.882 tors. eta vs tors. theta energy: -54.047 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1561.448188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.448188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.576278 (E_RNA) where: Base-Base interactions energy: -1067.709 where: short stacking energy: -439.542 Base-Backbone interact. energy: -3.527 local terms energy: -493.340422 where: bonds (distance) C4'-P energy: -89.534 bonds (distance) P-C4' energy: -91.058 flat angles C4'-P-C4' energy: -103.074 flat angles P-C4'-P energy: -65.894 tors. eta vs tors. theta energy: -143.781 Dist. restrs. and SS energy: 3.128 (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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1446.414397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.414397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.204199 (E_RNA) where: Base-Base interactions energy: -988.323 where: short stacking energy: -403.233 Base-Backbone interact. energy: -1.406 local terms energy: -457.474775 where: bonds (distance) C4'-P energy: -84.561 bonds (distance) P-C4' energy: -79.613 flat angles C4'-P-C4' energy: -96.298 flat angles P-C4'-P energy: -68.039 tors. eta vs tors. theta energy: -128.964 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: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1412.602946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.602946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.031117 (E_RNA) where: Base-Base interactions energy: -971.709 where: short stacking energy: -402.257 Base-Backbone interact. energy: -0.470 local terms energy: -448.851769 where: bonds (distance) C4'-P energy: -81.400 bonds (distance) P-C4' energy: -86.615 flat angles C4'-P-C4' energy: -96.784 flat angles P-C4'-P energy: -59.316 tors. eta vs tors. theta energy: -124.737 Dist. restrs. and SS energy: 8.428 (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: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1372.105904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.105904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.210772 (E_RNA) where: Base-Base interactions energy: -946.736 where: short stacking energy: -387.900 Base-Backbone interact. energy: 0.189 local terms energy: -432.663948 where: bonds (distance) C4'-P energy: -80.808 bonds (distance) P-C4' energy: -72.934 flat angles C4'-P-C4' energy: -93.226 flat angles P-C4'-P energy: -61.312 tors. eta vs tors. theta energy: -124.385 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1110.082271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.082271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.668140 (E_RNA) where: Base-Base interactions energy: -711.792 where: short stacking energy: -312.879 Base-Backbone interact. energy: -1.108 local terms energy: -401.768441 where: bonds (distance) C4'-P energy: -85.104 bonds (distance) P-C4' energy: -72.282 flat angles C4'-P-C4' energy: -91.266 flat angles P-C4'-P energy: -66.488 tors. eta vs tors. theta energy: -86.628 Dist. restrs. and SS energy: 4.586 (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: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1077.290617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.290617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.516136 (E_RNA) where: Base-Base interactions energy: -717.854 where: short stacking energy: -330.038 Base-Backbone interact. energy: -0.786 local terms energy: -359.875780 where: bonds (distance) C4'-P energy: -72.401 bonds (distance) P-C4' energy: -64.982 flat angles C4'-P-C4' energy: -79.105 flat angles P-C4'-P energy: -52.791 tors. eta vs tors. theta energy: -90.597 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: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -997.109974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.109974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.680409 (E_RNA) where: Base-Base interactions energy: -639.031 where: short stacking energy: -284.606 Base-Backbone interact. energy: -0.757 local terms energy: -357.892144 where: bonds (distance) C4'-P energy: -82.571 bonds (distance) P-C4' energy: -81.565 flat angles C4'-P-C4' energy: -81.525 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -70.591 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: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -963.734014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.734014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.364554 (E_RNA) where: Base-Base interactions energy: -622.564 where: short stacking energy: -269.151 Base-Backbone interact. energy: -0.749 local terms energy: -341.052013 where: bonds (distance) C4'-P energy: -57.675 bonds (distance) P-C4' energy: -80.011 flat angles C4'-P-C4' energy: -89.659 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -69.289 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: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -977.998926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.998926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.056310 (E_RNA) where: Base-Base interactions energy: -625.906 where: short stacking energy: -261.877 Base-Backbone interact. energy: -1.465 local terms energy: -352.685998 where: bonds (distance) C4'-P energy: -72.607 bonds (distance) P-C4' energy: -74.654 flat angles C4'-P-C4' energy: -72.097 flat angles P-C4'-P energy: -51.741 tors. eta vs tors. theta energy: -81.587 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -873.849595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.849595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.848479 (E_RNA) where: Base-Base interactions energy: -549.006 where: short stacking energy: -246.273 Base-Backbone interact. energy: 1.912 local terms energy: -328.754441 where: bonds (distance) C4'-P energy: -72.046 bonds (distance) P-C4' energy: -66.706 flat angles C4'-P-C4' energy: -80.729 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -63.698 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1570.805909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.805909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.588895 (E_RNA) where: Base-Base interactions energy: -1102.036 where: short stacking energy: -446.556 Base-Backbone interact. energy: -1.675 local terms energy: -469.878042 where: bonds (distance) C4'-P energy: -75.926 bonds (distance) P-C4' energy: -94.878 flat angles C4'-P-C4' energy: -102.624 flat angles P-C4'-P energy: -62.687 tors. eta vs tors. theta energy: -133.763 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1439.218614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.218614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.953316 (E_RNA) where: Base-Base interactions energy: -1007.545 where: short stacking energy: -415.564 Base-Backbone interact. energy: -0.637 local terms energy: -435.771619 where: bonds (distance) C4'-P energy: -79.152 bonds (distance) P-C4' energy: -83.163 flat angles C4'-P-C4' energy: -95.726 flat angles P-C4'-P energy: -55.188 tors. eta vs tors. theta energy: -122.543 Dist. restrs. and SS energy: 4.735 (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: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1449.415872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.415872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.695365 (E_RNA) where: Base-Base interactions energy: -997.083 where: short stacking energy: -411.022 Base-Backbone interact. energy: -2.169 local terms energy: -454.443345 where: bonds (distance) C4'-P energy: -87.345 bonds (distance) P-C4' energy: -79.492 flat angles C4'-P-C4' energy: -96.766 flat angles P-C4'-P energy: -66.415 tors. eta vs tors. theta energy: -124.426 Dist. restrs. and SS energy: 4.279 (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: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1345.875183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.875183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.275937 (E_RNA) where: Base-Base interactions energy: -931.873 where: short stacking energy: -383.278 Base-Backbone interact. energy: -2.094 local terms energy: -422.309166 where: bonds (distance) C4'-P energy: -59.627 bonds (distance) P-C4' energy: -80.696 flat angles C4'-P-C4' energy: -90.415 flat angles P-C4'-P energy: -63.106 tors. eta vs tors. theta energy: -128.464 Dist. restrs. and SS energy: 10.401 (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: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1130.932732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.932732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.851216 (E_RNA) where: Base-Base interactions energy: -764.926 where: short stacking energy: -312.945 Base-Backbone interact. energy: -0.341 local terms energy: -369.583804 where: bonds (distance) C4'-P energy: -70.750 bonds (distance) P-C4' energy: -64.457 flat angles C4'-P-C4' energy: -84.547 flat angles P-C4'-P energy: -62.735 tors. eta vs tors. theta energy: -87.094 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: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1079.835656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.835656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.878795 (E_RNA) where: Base-Base interactions energy: -697.007 where: short stacking energy: -319.883 Base-Backbone interact. energy: 0.926 local terms energy: -384.797909 where: bonds (distance) C4'-P energy: -76.472 bonds (distance) P-C4' energy: -74.157 flat angles C4'-P-C4' energy: -86.131 flat angles P-C4'-P energy: -57.225 tors. eta vs tors. theta energy: -90.813 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -985.431896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.431896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.240310 (E_RNA) where: Base-Base interactions energy: -657.145 where: short stacking energy: -285.519 Base-Backbone interact. energy: -1.463 local terms energy: -328.632609 where: bonds (distance) C4'-P energy: -64.725 bonds (distance) P-C4' energy: -64.928 flat angles C4'-P-C4' energy: -70.872 flat angles P-C4'-P energy: -46.849 tors. eta vs tors. theta energy: -81.259 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: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -977.888241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.888241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.783427 (E_RNA) where: Base-Base interactions energy: -636.797 where: short stacking energy: -304.160 Base-Backbone interact. energy: -2.146 local terms energy: -339.841104 where: bonds (distance) C4'-P energy: -74.384 bonds (distance) P-C4' energy: -71.228 flat angles C4'-P-C4' energy: -68.827 flat angles P-C4'-P energy: -41.677 tors. eta vs tors. theta energy: -83.726 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -968.545287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.545287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.183941 (E_RNA) where: Base-Base interactions energy: -635.810 where: short stacking energy: -283.823 Base-Backbone interact. energy: -0.496 local terms energy: -333.877308 where: bonds (distance) C4'-P energy: -82.346 bonds (distance) P-C4' energy: -72.487 flat angles C4'-P-C4' energy: -72.752 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -67.326 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -914.953938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.953938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.393275 (E_RNA) where: Base-Base interactions energy: -596.354 where: short stacking energy: -255.585 Base-Backbone interact. energy: -0.331 local terms energy: -320.708501 where: bonds (distance) C4'-P energy: -73.663 bonds (distance) P-C4' energy: -55.522 flat angles C4'-P-C4' energy: -70.156 flat angles P-C4'-P energy: -55.236 tors. eta vs tors. theta energy: -66.132 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1568.559963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.559963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.909027 (E_RNA) where: Base-Base interactions energy: -1091.730 where: short stacking energy: -452.417 Base-Backbone interact. energy: -1.739 local terms energy: -478.440318 where: bonds (distance) C4'-P energy: -81.430 bonds (distance) P-C4' energy: -91.345 flat angles C4'-P-C4' energy: -95.418 flat angles P-C4'-P energy: -70.661 tors. eta vs tors. theta energy: -139.586 Dist. restrs. and SS energy: 3.349 (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: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1441.914192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.914192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.857840 (E_RNA) where: Base-Base interactions energy: -991.000 where: short stacking energy: -404.559 Base-Backbone interact. energy: -1.895 local terms energy: -449.962452 where: bonds (distance) C4'-P energy: -86.120 bonds (distance) P-C4' energy: -88.296 flat angles C4'-P-C4' energy: -95.109 flat angles P-C4'-P energy: -60.462 tors. eta vs tors. theta energy: -119.976 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1464.548965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.548965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.518134 (E_RNA) where: Base-Base interactions energy: -1005.704 where: short stacking energy: -417.325 Base-Backbone interact. energy: -0.848 local terms energy: -463.965769 where: bonds (distance) C4'-P energy: -90.595 bonds (distance) P-C4' energy: -78.771 flat angles C4'-P-C4' energy: -101.017 flat angles P-C4'-P energy: -57.495 tors. eta vs tors. theta energy: -136.088 Dist. restrs. and SS energy: 5.969 (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: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1377.199694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.199694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.989633 (E_RNA) where: Base-Base interactions energy: -956.369 where: short stacking energy: -412.247 Base-Backbone interact. energy: 0.275 local terms energy: -428.895680 where: bonds (distance) C4'-P energy: -67.912 bonds (distance) P-C4' energy: -66.811 flat angles C4'-P-C4' energy: -99.554 flat angles P-C4'-P energy: -63.221 tors. eta vs tors. theta energy: -131.398 Dist. restrs. and SS energy: 7.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1117.278618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.278618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.166942 (E_RNA) where: Base-Base interactions energy: -732.191 where: short stacking energy: -332.961 Base-Backbone interact. energy: -1.435 local terms energy: -385.540732 where: bonds (distance) C4'-P energy: -65.591 bonds (distance) P-C4' energy: -87.958 flat angles C4'-P-C4' energy: -88.619 flat angles P-C4'-P energy: -53.660 tors. eta vs tors. theta energy: -89.713 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: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1069.487547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.487547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.275746 (E_RNA) where: Base-Base interactions energy: -703.248 where: short stacking energy: -301.707 Base-Backbone interact. energy: -0.819 local terms energy: -366.209155 where: bonds (distance) C4'-P energy: -85.740 bonds (distance) P-C4' energy: -73.834 flat angles C4'-P-C4' energy: -86.888 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -79.284 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1025.004531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.004531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.184767 (E_RNA) where: Base-Base interactions energy: -661.429 where: short stacking energy: -300.749 Base-Backbone interact. energy: -0.812 local terms energy: -363.942957 where: bonds (distance) C4'-P energy: -70.407 bonds (distance) P-C4' energy: -83.273 flat angles C4'-P-C4' energy: -82.445 flat angles P-C4'-P energy: -53.215 tors. eta vs tors. theta energy: -74.602 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: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -947.854744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.854744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.447403 (E_RNA) where: Base-Base interactions energy: -595.836 where: short stacking energy: -270.174 Base-Backbone interact. energy: 1.343 local terms energy: -359.953608 where: bonds (distance) C4'-P energy: -74.849 bonds (distance) P-C4' energy: -74.405 flat angles C4'-P-C4' energy: -80.816 flat angles P-C4'-P energy: -51.298 tors. eta vs tors. theta energy: -78.586 Dist. restrs. and SS energy: 6.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -946.808755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.808755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.708281 (E_RNA) where: Base-Base interactions energy: -611.957 where: short stacking energy: -255.131 Base-Backbone interact. energy: -2.972 local terms energy: -334.778677 where: bonds (distance) C4'-P energy: -75.547 bonds (distance) P-C4' energy: -62.909 flat angles C4'-P-C4' energy: -86.894 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -73.381 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: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -881.297456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.297456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.624828 (E_RNA) where: Base-Base interactions energy: -570.826 where: short stacking energy: -232.424 Base-Backbone interact. energy: -1.636 local terms energy: -310.163034 where: bonds (distance) C4'-P energy: -61.695 bonds (distance) P-C4' energy: -75.663 flat angles C4'-P-C4' energy: -69.706 flat angles P-C4'-P energy: -48.284 tors. eta vs tors. theta energy: -54.815 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1567.691117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.691117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.975467 (E_RNA) where: Base-Base interactions energy: -1078.927 where: short stacking energy: -459.109 Base-Backbone interact. energy: 2.247 local terms energy: -495.294981 where: bonds (distance) C4'-P energy: -84.192 bonds (distance) P-C4' energy: -83.038 flat angles C4'-P-C4' energy: -108.039 flat angles P-C4'-P energy: -76.210 tors. eta vs tors. theta energy: -143.816 Dist. restrs. and SS energy: 4.284 (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: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1475.818436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.818436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.154188 (E_RNA) where: Base-Base interactions energy: -1002.099 where: short stacking energy: -414.695 Base-Backbone interact. energy: -2.471 local terms energy: -477.583568 where: bonds (distance) C4'-P energy: -91.621 bonds (distance) P-C4' energy: -86.435 flat angles C4'-P-C4' energy: -97.410 flat angles P-C4'-P energy: -63.369 tors. eta vs tors. theta energy: -138.747 Dist. restrs. and SS energy: 6.336 (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: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1446.298076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.298076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.626423 (E_RNA) where: Base-Base interactions energy: -993.034 where: short stacking energy: -402.791 Base-Backbone interact. energy: -4.707 local terms energy: -448.884736 where: bonds (distance) C4'-P energy: -80.465 bonds (distance) P-C4' energy: -88.409 flat angles C4'-P-C4' energy: -90.683 flat angles P-C4'-P energy: -61.972 tors. eta vs tors. theta energy: -127.356 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: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1319.475771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.475771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.087188 (E_RNA) where: Base-Base interactions energy: -914.598 where: short stacking energy: -381.527 Base-Backbone interact. energy: -1.260 local terms energy: -413.228468 where: bonds (distance) C4'-P energy: -81.853 bonds (distance) P-C4' energy: -63.611 flat angles C4'-P-C4' energy: -90.485 flat angles P-C4'-P energy: -58.370 tors. eta vs tors. theta energy: -118.909 Dist. restrs. and SS energy: 9.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1182.377618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.377618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.852601 (E_RNA) where: Base-Base interactions energy: -786.330 where: short stacking energy: -341.715 Base-Backbone interact. energy: -1.678 local terms energy: -395.844440 where: bonds (distance) C4'-P energy: -78.933 bonds (distance) P-C4' energy: -78.715 flat angles C4'-P-C4' energy: -86.859 flat angles P-C4'-P energy: -56.670 tors. eta vs tors. theta energy: -94.668 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: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1015.794631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.794631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.371225 (E_RNA) where: Base-Base interactions energy: -654.815 where: short stacking energy: -290.589 Base-Backbone interact. energy: -1.259 local terms energy: -361.297408 where: bonds (distance) C4'-P energy: -70.226 bonds (distance) P-C4' energy: -81.539 flat angles C4'-P-C4' energy: -82.161 flat angles P-C4'-P energy: -55.898 tors. eta vs tors. theta energy: -71.473 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -978.174503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.174503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.070740 (E_RNA) where: Base-Base interactions energy: -624.894 where: short stacking energy: -284.516 Base-Backbone interact. energy: -0.587 local terms energy: -356.589868 where: bonds (distance) C4'-P energy: -80.828 bonds (distance) P-C4' energy: -70.920 flat angles C4'-P-C4' energy: -83.691 flat angles P-C4'-P energy: -47.730 tors. eta vs tors. theta energy: -73.420 Dist. restrs. and SS energy: 3.896 (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: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -955.272033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.272033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.363049 (E_RNA) where: Base-Base interactions energy: -635.894 where: short stacking energy: -251.165 Base-Backbone interact. energy: -1.430 local terms energy: -320.039625 where: bonds (distance) C4'-P energy: -62.477 bonds (distance) P-C4' energy: -75.242 flat angles C4'-P-C4' energy: -72.961 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -63.293 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -917.176502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.176502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.810282 (E_RNA) where: Base-Base interactions energy: -609.842 where: short stacking energy: -244.778 Base-Backbone interact. energy: -1.790 local terms energy: -310.177969 where: bonds (distance) C4'-P energy: -59.925 bonds (distance) P-C4' energy: -71.410 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -53.189 tors. eta vs tors. theta energy: -58.423 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -855.162269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.162269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.683060 (E_RNA) where: Base-Base interactions energy: -559.488 where: short stacking energy: -243.662 Base-Backbone interact. energy: 0.483 local terms energy: -301.678093 where: bonds (distance) C4'-P energy: -67.850 bonds (distance) P-C4' energy: -65.491 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -49.869 tors. eta vs tors. theta energy: -66.971 Dist. restrs. and SS energy: 5.521 (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: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1547.576992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.576992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.757182 (E_RNA) where: Base-Base interactions energy: -1064.106 where: short stacking energy: -463.490 Base-Backbone interact. energy: 0.090 local terms energy: -486.740916 where: bonds (distance) C4'-P energy: -84.071 bonds (distance) P-C4' energy: -89.031 flat angles C4'-P-C4' energy: -103.782 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -142.667 Dist. restrs. and SS energy: 3.180 (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: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1495.571585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.571585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.062209 (E_RNA) where: Base-Base interactions energy: -1033.180 where: short stacking energy: -436.347 Base-Backbone interact. energy: -2.783 local terms energy: -466.099267 where: bonds (distance) C4'-P energy: -84.051 bonds (distance) P-C4' energy: -83.284 flat angles C4'-P-C4' energy: -95.782 flat angles P-C4'-P energy: -70.948 tors. eta vs tors. theta energy: -132.034 Dist. restrs. and SS energy: 6.491 (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: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1394.202741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.202741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.612929 (E_RNA) where: Base-Base interactions energy: -950.799 where: short stacking energy: -405.224 Base-Backbone interact. energy: -2.413 local terms energy: -441.400714 where: bonds (distance) C4'-P energy: -78.405 bonds (distance) P-C4' energy: -90.862 flat angles C4'-P-C4' energy: -96.309 flat angles P-C4'-P energy: -56.799 tors. eta vs tors. theta energy: -119.025 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1343.803300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.803300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.657257 (E_RNA) where: Base-Base interactions energy: -915.209 where: short stacking energy: -394.048 Base-Backbone interact. energy: -0.846 local terms energy: -434.601958 where: bonds (distance) C4'-P energy: -78.360 bonds (distance) P-C4' energy: -74.862 flat angles C4'-P-C4' energy: -90.327 flat angles P-C4'-P energy: -62.532 tors. eta vs tors. theta energy: -128.521 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1166.712924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.712924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.219970 (E_RNA) where: Base-Base interactions energy: -768.346 where: short stacking energy: -330.581 Base-Backbone interact. energy: -0.593 local terms energy: -400.281142 where: bonds (distance) C4'-P energy: -73.777 bonds (distance) P-C4' energy: -83.400 flat angles C4'-P-C4' energy: -90.155 flat angles P-C4'-P energy: -67.213 tors. eta vs tors. theta energy: -85.737 Dist. restrs. and SS energy: 2.507 (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: 406 Temperature: 1.150000 Total energy: -1012.876716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.876716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.879873 (E_RNA) where: Base-Base interactions energy: -670.093 where: short stacking energy: -286.580 Base-Backbone interact. energy: -1.417 local terms energy: -343.369373 where: bonds (distance) C4'-P energy: -76.857 bonds (distance) P-C4' energy: -76.231 flat angles C4'-P-C4' energy: -82.858 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -67.699 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: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1075.230137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.230137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.338732 (E_RNA) where: Base-Base interactions energy: -704.515 where: short stacking energy: -309.801 Base-Backbone interact. energy: -2.003 local terms energy: -369.820576 where: bonds (distance) C4'-P energy: -80.012 bonds (distance) P-C4' energy: -64.087 flat angles C4'-P-C4' energy: -80.000 flat angles P-C4'-P energy: -59.647 tors. eta vs tors. theta energy: -86.073 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -961.681224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.681224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.262658 (E_RNA) where: Base-Base interactions energy: -634.393 where: short stacking energy: -272.342 Base-Backbone interact. energy: -1.487 local terms energy: -326.382028 where: bonds (distance) C4'-P energy: -68.771 bonds (distance) P-C4' energy: -68.059 flat angles C4'-P-C4' energy: -69.556 flat angles P-C4'-P energy: -54.962 tors. eta vs tors. theta energy: -65.034 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: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -916.299482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.299482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.213697 (E_RNA) where: Base-Base interactions energy: -593.476 where: short stacking energy: -260.586 Base-Backbone interact. energy: -1.500 local terms energy: -326.237492 where: bonds (distance) C4'-P energy: -65.637 bonds (distance) P-C4' energy: -79.176 flat angles C4'-P-C4' energy: -61.837 flat angles P-C4'-P energy: -46.258 tors. eta vs tors. theta energy: -73.330 Dist. restrs. and SS energy: 4.914 (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: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -872.739576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.739576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.923000 (E_RNA) where: Base-Base interactions energy: -590.906 where: short stacking energy: -243.253 Base-Backbone interact. energy: -0.876 local terms energy: -285.140534 where: bonds (distance) C4'-P energy: -65.170 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -67.559 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -57.111 Dist. restrs. and SS energy: 4.183 (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: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1569.282482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.282482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.825283 (E_RNA) where: Base-Base interactions energy: -1073.783 where: short stacking energy: -458.905 Base-Backbone interact. energy: -1.028 local terms energy: -498.014361 where: bonds (distance) C4'-P energy: -91.434 bonds (distance) P-C4' energy: -84.062 flat angles C4'-P-C4' energy: -103.650 flat angles P-C4'-P energy: -72.215 tors. eta vs tors. theta energy: -146.654 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1477.901204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.901204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.390904 (E_RNA) where: Base-Base interactions energy: -1016.617 where: short stacking energy: -440.489 Base-Backbone interact. energy: -0.974 local terms energy: -465.800710 where: bonds (distance) C4'-P energy: -69.229 bonds (distance) P-C4' energy: -86.997 flat angles C4'-P-C4' energy: -98.103 flat angles P-C4'-P energy: -71.109 tors. eta vs tors. theta energy: -140.363 Dist. restrs. and SS energy: 5.490 (S_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: 407 Temperature: 1.000000 Total energy: -1386.310275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.310275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.984696 (E_RNA) where: Base-Base interactions energy: -947.741 where: short stacking energy: -408.627 Base-Backbone interact. energy: 0.514 local terms energy: -439.757649 where: bonds (distance) C4'-P energy: -72.796 bonds (distance) P-C4' energy: -89.351 flat angles C4'-P-C4' energy: -92.344 flat angles P-C4'-P energy: -57.868 tors. eta vs tors. theta energy: -127.398 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1338.246933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.246933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.120511 (E_RNA) where: Base-Base interactions energy: -902.858 where: short stacking energy: -378.125 Base-Backbone interact. energy: -2.405 local terms energy: -439.858032 where: bonds (distance) C4'-P energy: -76.006 bonds (distance) P-C4' energy: -84.022 flat angles C4'-P-C4' energy: -92.153 flat angles P-C4'-P energy: -63.647 tors. eta vs tors. theta energy: -124.030 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1194.975456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.975456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.113689 (E_RNA) where: Base-Base interactions energy: -799.293 where: short stacking energy: -350.803 Base-Backbone interact. energy: 1.058 local terms energy: -399.878775 where: bonds (distance) C4'-P energy: -73.133 bonds (distance) P-C4' energy: -76.161 flat angles C4'-P-C4' energy: -79.510 flat angles P-C4'-P energy: -61.211 tors. eta vs tors. theta energy: -109.863 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: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1117.169858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.169858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.691830 (E_RNA) where: Base-Base interactions energy: -747.064 where: short stacking energy: -325.469 Base-Backbone interact. energy: 2.222 local terms energy: -372.849886 where: bonds (distance) C4'-P energy: -62.684 bonds (distance) P-C4' energy: -74.563 flat angles C4'-P-C4' energy: -79.514 flat angles P-C4'-P energy: -56.379 tors. eta vs tors. theta energy: -99.709 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: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1039.032709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.032709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.358283 (E_RNA) where: Base-Base interactions energy: -684.098 where: short stacking energy: -286.146 Base-Backbone interact. energy: -2.621 local terms energy: -353.639039 where: bonds (distance) C4'-P energy: -86.939 bonds (distance) P-C4' energy: -67.092 flat angles C4'-P-C4' energy: -83.834 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -69.423 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -945.217466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.217466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.235192 (E_RNA) where: Base-Base interactions energy: -598.933 where: short stacking energy: -284.290 Base-Backbone interact. energy: 1.581 local terms energy: -351.882846 where: bonds (distance) C4'-P energy: -73.429 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -81.126 flat angles P-C4'-P energy: -49.448 tors. eta vs tors. theta energy: -87.047 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -942.855973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.855973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.304445 (E_RNA) where: Base-Base interactions energy: -604.911 where: short stacking energy: -257.131 Base-Backbone interact. energy: 2.521 local terms energy: -341.914983 where: bonds (distance) C4'-P energy: -78.697 bonds (distance) P-C4' energy: -57.022 flat angles C4'-P-C4' energy: -89.517 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -76.139 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: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -862.319844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.319844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.986181 (E_RNA) where: Base-Base interactions energy: -593.513 where: short stacking energy: -251.765 Base-Backbone interact. energy: -0.210 local terms energy: -271.262801 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -64.498 flat angles C4'-P-C4' energy: -71.307 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1567.306210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.306210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.988019 (E_RNA) where: Base-Base interactions energy: -1067.657 where: short stacking energy: -462.672 Base-Backbone interact. energy: -2.085 local terms energy: -502.245577 where: bonds (distance) C4'-P energy: -84.287 bonds (distance) P-C4' energy: -88.252 flat angles C4'-P-C4' energy: -105.916 flat angles P-C4'-P energy: -71.858 tors. eta vs tors. theta energy: -151.932 Dist. restrs. and SS energy: 4.682 (S_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: 408 Temperature: 0.950000 Total energy: -1514.422625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.422625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.528262 (E_RNA) where: Base-Base interactions energy: -1039.371 where: short stacking energy: -437.228 Base-Backbone interact. energy: -1.171 local terms energy: -479.986728 where: bonds (distance) C4'-P energy: -91.836 bonds (distance) P-C4' energy: -85.848 flat angles C4'-P-C4' energy: -99.437 flat angles P-C4'-P energy: -63.550 tors. eta vs tors. theta energy: -139.315 Dist. restrs. and SS energy: 6.106 (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: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1417.704708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.704708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.267594 (E_RNA) where: Base-Base interactions energy: -961.378 where: short stacking energy: -393.968 Base-Backbone interact. energy: -3.932 local terms energy: -452.957780 where: bonds (distance) C4'-P energy: -89.961 bonds (distance) P-C4' energy: -92.962 flat angles C4'-P-C4' energy: -84.011 flat angles P-C4'-P energy: -57.552 tors. eta vs tors. theta energy: -128.472 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: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1342.825571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.825571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.578810 (E_RNA) where: Base-Base interactions energy: -907.974 where: short stacking energy: -379.857 Base-Backbone interact. energy: -1.469 local terms energy: -440.135868 where: bonds (distance) C4'-P energy: -88.866 bonds (distance) P-C4' energy: -79.842 flat angles C4'-P-C4' energy: -93.822 flat angles P-C4'-P energy: -55.166 tors. eta vs tors. theta energy: -122.440 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1171.211673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.211673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.055478 (E_RNA) where: Base-Base interactions energy: -785.799 where: short stacking energy: -360.371 Base-Backbone interact. energy: -4.564 local terms energy: -382.692705 where: bonds (distance) C4'-P energy: -71.088 bonds (distance) P-C4' energy: -66.895 flat angles C4'-P-C4' energy: -88.736 flat angles P-C4'-P energy: -56.997 tors. eta vs tors. theta energy: -98.977 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: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1193.419484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.419484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.527932 (E_RNA) where: Base-Base interactions energy: -785.813 where: short stacking energy: -357.328 Base-Backbone interact. energy: 1.340 local terms energy: -410.054516 where: bonds (distance) C4'-P energy: -85.121 bonds (distance) P-C4' energy: -85.570 flat angles C4'-P-C4' energy: -83.387 flat angles P-C4'-P energy: -55.496 tors. eta vs tors. theta energy: -100.482 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: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1085.306830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.306830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.328191 (E_RNA) where: Base-Base interactions energy: -721.307 where: short stacking energy: -310.086 Base-Backbone interact. energy: -0.064 local terms energy: -364.956288 where: bonds (distance) C4'-P energy: -69.482 bonds (distance) P-C4' energy: -76.466 flat angles C4'-P-C4' energy: -76.945 flat angles P-C4'-P energy: -58.527 tors. eta vs tors. theta energy: -83.535 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: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -968.568997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.568997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.641422 (E_RNA) where: Base-Base interactions energy: -639.096 where: short stacking energy: -270.877 Base-Backbone interact. energy: 1.370 local terms energy: -333.915056 where: bonds (distance) C4'-P energy: -77.695 bonds (distance) P-C4' energy: -77.824 flat angles C4'-P-C4' energy: -74.480 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -62.343 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: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -954.853473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.853473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.450859 (E_RNA) where: Base-Base interactions energy: -623.054 where: short stacking energy: -258.479 Base-Backbone interact. energy: 1.516 local terms energy: -333.913228 where: bonds (distance) C4'-P energy: -69.114 bonds (distance) P-C4' energy: -76.676 flat angles C4'-P-C4' energy: -76.493 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -68.909 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: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -844.871472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.871472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.949540 (E_RNA) where: Base-Base interactions energy: -570.517 where: short stacking energy: -236.531 Base-Backbone interact. energy: 3.781 local terms energy: -286.213271 where: bonds (distance) C4'-P energy: -58.570 bonds (distance) P-C4' energy: -76.831 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 8.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1577.796336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.796336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.993128 (E_RNA) where: Base-Base interactions energy: -1091.495 where: short stacking energy: -469.786 Base-Backbone interact. energy: 0.565 local terms energy: -490.063543 where: bonds (distance) C4'-P energy: -86.239 bonds (distance) P-C4' energy: -87.950 flat angles C4'-P-C4' energy: -95.459 flat angles P-C4'-P energy: -72.931 tors. eta vs tors. theta energy: -147.485 Dist. restrs. and SS energy: 3.197 (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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1505.870877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.870877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.437501 (E_RNA) where: Base-Base interactions energy: -1053.161 where: short stacking energy: -434.880 Base-Backbone interact. energy: -0.819 local terms energy: -457.457732 where: bonds (distance) C4'-P energy: -78.762 bonds (distance) P-C4' energy: -86.607 flat angles C4'-P-C4' energy: -94.253 flat angles P-C4'-P energy: -60.325 tors. eta vs tors. theta energy: -137.511 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: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1409.914329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.914329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.692645 (E_RNA) where: Base-Base interactions energy: -946.750 where: short stacking energy: -403.104 Base-Backbone interact. energy: -4.617 local terms energy: -459.326472 where: bonds (distance) C4'-P energy: -90.281 bonds (distance) P-C4' energy: -82.932 flat angles C4'-P-C4' energy: -94.552 flat angles P-C4'-P energy: -57.667 tors. eta vs tors. theta energy: -133.894 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1363.064450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.064450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.143662 (E_RNA) where: Base-Base interactions energy: -924.238 where: short stacking energy: -395.333 Base-Backbone interact. energy: -0.876 local terms energy: -444.029449 where: bonds (distance) C4'-P energy: -89.800 bonds (distance) P-C4' energy: -82.099 flat angles C4'-P-C4' energy: -91.278 flat angles P-C4'-P energy: -50.676 tors. eta vs tors. theta energy: -130.176 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1193.476160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.476160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.823382 (E_RNA) where: Base-Base interactions energy: -772.408 where: short stacking energy: -348.890 Base-Backbone interact. energy: 1.714 local terms energy: -425.129158 where: bonds (distance) C4'-P energy: -81.161 bonds (distance) P-C4' energy: -89.354 flat angles C4'-P-C4' energy: -90.662 flat angles P-C4'-P energy: -57.882 tors. eta vs tors. theta energy: -106.070 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: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1176.717551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.717551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.098396 (E_RNA) where: Base-Base interactions energy: -785.298 where: short stacking energy: -364.591 Base-Backbone interact. energy: -0.450 local terms energy: -392.350404 where: bonds (distance) C4'-P energy: -81.864 bonds (distance) P-C4' energy: -62.625 flat angles C4'-P-C4' energy: -85.287 flat angles P-C4'-P energy: -58.561 tors. eta vs tors. theta energy: -104.013 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1057.987219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.987219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.273935 (E_RNA) where: Base-Base interactions energy: -706.776 where: short stacking energy: -302.998 Base-Backbone interact. energy: -0.573 local terms energy: -351.925286 where: bonds (distance) C4'-P energy: -66.082 bonds (distance) P-C4' energy: -69.638 flat angles C4'-P-C4' energy: -81.792 flat angles P-C4'-P energy: -56.558 tors. eta vs tors. theta energy: -77.855 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1012.689134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.689134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.464647 (E_RNA) where: Base-Base interactions energy: -688.126 where: short stacking energy: -285.674 Base-Backbone interact. energy: 4.654 local terms energy: -331.992693 where: bonds (distance) C4'-P energy: -67.692 bonds (distance) P-C4' energy: -63.380 flat angles C4'-P-C4' energy: -68.261 flat angles P-C4'-P energy: -50.672 tors. eta vs tors. theta energy: -81.986 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: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -900.684277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.684277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.833395 (E_RNA) where: Base-Base interactions energy: -600.438 where: short stacking energy: -259.269 Base-Backbone interact. energy: 2.332 local terms energy: -305.727140 where: bonds (distance) C4'-P energy: -67.314 bonds (distance) P-C4' energy: -72.674 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -47.040 tors. eta vs tors. theta energy: -64.249 Dist. restrs. and SS energy: 3.149 (S_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: 409 Temperature: 1.350000 Total energy: -873.987409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.987409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.259862 (E_RNA) where: Base-Base interactions energy: -580.111 where: short stacking energy: -250.871 Base-Backbone interact. energy: -1.754 local terms energy: -296.394499 where: bonds (distance) C4'-P energy: -70.230 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -83.149 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1576.778016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.778016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.856976 (E_RNA) where: Base-Base interactions energy: -1092.189 where: short stacking energy: -459.204 Base-Backbone interact. energy: -2.268 local terms energy: -487.400482 where: bonds (distance) C4'-P energy: -83.294 bonds (distance) P-C4' energy: -99.365 flat angles C4'-P-C4' energy: -100.036 flat angles P-C4'-P energy: -57.706 tors. eta vs tors. theta energy: -146.999 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1494.503029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.503029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.024472 (E_RNA) where: Base-Base interactions energy: -1050.081 where: short stacking energy: -438.165 Base-Backbone interact. energy: 2.417 local terms energy: -453.359685 where: bonds (distance) C4'-P energy: -81.897 bonds (distance) P-C4' energy: -84.757 flat angles C4'-P-C4' energy: -89.756 flat angles P-C4'-P energy: -65.700 tors. eta vs tors. theta energy: -131.249 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1421.442145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.442145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.367613 (E_RNA) where: Base-Base interactions energy: -978.520 where: short stacking energy: -397.750 Base-Backbone interact. energy: -1.132 local terms energy: -442.715396 where: bonds (distance) C4'-P energy: -86.442 bonds (distance) P-C4' energy: -77.124 flat angles C4'-P-C4' energy: -97.630 flat angles P-C4'-P energy: -58.381 tors. eta vs tors. theta energy: -123.138 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1356.446183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.446183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.179061 (E_RNA) where: Base-Base interactions energy: -919.340 where: short stacking energy: -392.321 Base-Backbone interact. energy: -1.210 local terms energy: -442.628947 where: bonds (distance) C4'-P energy: -74.132 bonds (distance) P-C4' energy: -87.209 flat angles C4'-P-C4' energy: -98.075 flat angles P-C4'-P energy: -58.208 tors. eta vs tors. theta energy: -125.005 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1148.304630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.304630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.348737 (E_RNA) where: Base-Base interactions energy: -761.052 where: short stacking energy: -346.315 Base-Backbone interact. energy: 5.517 local terms energy: -394.813779 where: bonds (distance) C4'-P energy: -90.278 bonds (distance) P-C4' energy: -66.408 flat angles C4'-P-C4' energy: -85.524 flat angles P-C4'-P energy: -56.349 tors. eta vs tors. theta energy: -96.256 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1119.903584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.903584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.210105 (E_RNA) where: Base-Base interactions energy: -754.131 where: short stacking energy: -314.318 Base-Backbone interact. energy: -1.238 local terms energy: -365.841620 where: bonds (distance) C4'-P energy: -80.695 bonds (distance) P-C4' energy: -72.867 flat angles C4'-P-C4' energy: -78.116 flat angles P-C4'-P energy: -46.451 tors. eta vs tors. theta energy: -87.713 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1030.821029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.821029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.796355 (E_RNA) where: Base-Base interactions energy: -692.658 where: short stacking energy: -304.297 Base-Backbone interact. energy: -0.075 local terms energy: -339.063566 where: bonds (distance) C4'-P energy: -70.545 bonds (distance) P-C4' energy: -76.536 flat angles C4'-P-C4' energy: -66.576 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -79.256 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1000.408628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.408628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.688608 (E_RNA) where: Base-Base interactions energy: -641.945 where: short stacking energy: -290.208 Base-Backbone interact. energy: -2.564 local terms energy: -357.179301 where: bonds (distance) C4'-P energy: -68.577 bonds (distance) P-C4' energy: -80.502 flat angles C4'-P-C4' energy: -87.255 flat angles P-C4'-P energy: -42.527 tors. eta vs tors. theta energy: -78.318 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: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -910.643482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.643482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.391106 (E_RNA) where: Base-Base interactions energy: -582.188 where: short stacking energy: -256.876 Base-Backbone interact. energy: 1.979 local terms energy: -334.182049 where: bonds (distance) C4'-P energy: -70.748 bonds (distance) P-C4' energy: -74.977 flat angles C4'-P-C4' energy: -70.534 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -77.179 Dist. restrs. and SS energy: 3.748 (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: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -896.569916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.569916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.368930 (E_RNA) where: Base-Base interactions energy: -589.168 where: short stacking energy: -249.479 Base-Backbone interact. energy: -2.723 local terms energy: -306.478410 where: bonds (distance) C4'-P energy: -65.240 bonds (distance) P-C4' energy: -81.786 flat angles C4'-P-C4' energy: -70.821 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -61.394 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: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1543.900369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.900369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.760294 (E_RNA) where: Base-Base interactions energy: -1066.111 where: short stacking energy: -454.690 Base-Backbone interact. energy: -0.747 local terms energy: -479.902074 where: bonds (distance) C4'-P energy: -87.488 bonds (distance) P-C4' energy: -85.427 flat angles C4'-P-C4' energy: -93.531 flat angles P-C4'-P energy: -68.480 tors. eta vs tors. theta energy: -144.976 Dist. restrs. and SS energy: 2.860 (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: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1495.192532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.192532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.623480 (E_RNA) where: Base-Base interactions energy: -1040.937 where: short stacking energy: -417.392 Base-Backbone interact. energy: -1.983 local terms energy: -458.704008 where: bonds (distance) C4'-P energy: -73.681 bonds (distance) P-C4' energy: -84.569 flat angles C4'-P-C4' energy: -97.624 flat angles P-C4'-P energy: -66.097 tors. eta vs tors. theta energy: -136.733 Dist. restrs. and SS energy: 6.431 (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: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1402.451791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.451791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.568495 (E_RNA) where: Base-Base interactions energy: -932.708 where: short stacking energy: -400.565 Base-Backbone interact. energy: -1.770 local terms energy: -469.089732 where: bonds (distance) C4'-P energy: -88.157 bonds (distance) P-C4' energy: -79.228 flat angles C4'-P-C4' energy: -91.545 flat angles P-C4'-P energy: -76.883 tors. eta vs tors. theta energy: -133.276 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1361.876350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.876350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.465402 (E_RNA) where: Base-Base interactions energy: -927.944 where: short stacking energy: -402.106 Base-Backbone interact. energy: -0.779 local terms energy: -438.742613 where: bonds (distance) C4'-P energy: -79.705 bonds (distance) P-C4' energy: -72.299 flat angles C4'-P-C4' energy: -93.071 flat angles P-C4'-P energy: -63.754 tors. eta vs tors. theta energy: -129.914 Dist. restrs. and SS energy: 5.589 (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: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1160.919293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.919293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.823969 (E_RNA) where: Base-Base interactions energy: -777.401 where: short stacking energy: -312.674 Base-Backbone interact. energy: -2.185 local terms energy: -383.237983 where: bonds (distance) C4'-P energy: -70.792 bonds (distance) P-C4' energy: -78.606 flat angles C4'-P-C4' energy: -85.712 flat angles P-C4'-P energy: -60.673 tors. eta vs tors. theta energy: -87.455 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1148.545077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.545077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.665369 (E_RNA) where: Base-Base interactions energy: -753.734 where: short stacking energy: -318.315 Base-Backbone interact. energy: 1.043 local terms energy: -396.974637 where: bonds (distance) C4'-P energy: -77.473 bonds (distance) P-C4' energy: -78.980 flat angles C4'-P-C4' energy: -83.910 flat angles P-C4'-P energy: -59.859 tors. eta vs tors. theta energy: -96.753 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1029.761587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.761587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.048559 (E_RNA) where: Base-Base interactions energy: -679.864 where: short stacking energy: -300.889 Base-Backbone interact. energy: 0.438 local terms energy: -353.622120 where: bonds (distance) C4'-P energy: -70.782 bonds (distance) P-C4' energy: -74.657 flat angles C4'-P-C4' energy: -76.486 flat angles P-C4'-P energy: -50.038 tors. eta vs tors. theta energy: -81.661 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -977.804062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.804062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.045864 (E_RNA) where: Base-Base interactions energy: -640.400 where: short stacking energy: -267.784 Base-Backbone interact. energy: -1.766 local terms energy: -338.879770 where: bonds (distance) C4'-P energy: -70.649 bonds (distance) P-C4' energy: -76.420 flat angles C4'-P-C4' energy: -71.977 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -80.826 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -907.379433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.379433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.106963 (E_RNA) where: Base-Base interactions energy: -570.803 where: short stacking energy: -253.931 Base-Backbone interact. energy: -1.087 local terms energy: -342.217115 where: bonds (distance) C4'-P energy: -70.094 bonds (distance) P-C4' energy: -78.684 flat angles C4'-P-C4' energy: -75.346 flat angles P-C4'-P energy: -48.471 tors. eta vs tors. theta energy: -69.622 Dist. restrs. and SS energy: 6.728 (S_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: 411 Temperature: 1.350000 Total energy: -867.063882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.063882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.548340 (E_RNA) where: Base-Base interactions energy: -554.883 where: short stacking energy: -240.695 Base-Backbone interact. energy: 3.273 local terms energy: -318.938056 where: bonds (distance) C4'-P energy: -62.084 bonds (distance) P-C4' energy: -80.452 flat angles C4'-P-C4' energy: -76.336 flat angles P-C4'-P energy: -42.825 tors. eta vs tors. theta energy: -57.241 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1537.704807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.704807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.554691 (E_RNA) where: Base-Base interactions energy: -1066.847 where: short stacking energy: -458.818 Base-Backbone interact. energy: -1.045 local terms energy: -473.662979 where: bonds (distance) C4'-P energy: -83.319 bonds (distance) P-C4' energy: -75.123 flat angles C4'-P-C4' energy: -107.027 flat angles P-C4'-P energy: -68.463 tors. eta vs tors. theta energy: -139.731 Dist. restrs. and SS energy: 3.850 (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: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1508.157962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.157962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.271621 (E_RNA) where: Base-Base interactions energy: -1056.329 where: short stacking energy: -445.672 Base-Backbone interact. energy: 0.173 local terms energy: -458.115518 where: bonds (distance) C4'-P energy: -70.692 bonds (distance) P-C4' energy: -88.156 flat angles C4'-P-C4' energy: -96.306 flat angles P-C4'-P energy: -69.474 tors. eta vs tors. theta energy: -133.487 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: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1413.345727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.345727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.911305 (E_RNA) where: Base-Base interactions energy: -989.077 where: short stacking energy: -415.317 Base-Backbone interact. energy: -3.046 local terms energy: -421.788178 where: bonds (distance) C4'-P energy: -70.548 bonds (distance) P-C4' energy: -71.424 flat angles C4'-P-C4' energy: -90.040 flat angles P-C4'-P energy: -65.842 tors. eta vs tors. theta energy: -123.934 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: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1333.042835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.042835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.379064 (E_RNA) where: Base-Base interactions energy: -888.895 where: short stacking energy: -373.457 Base-Backbone interact. energy: 0.490 local terms energy: -449.973827 where: bonds (distance) C4'-P energy: -86.863 bonds (distance) P-C4' energy: -76.610 flat angles C4'-P-C4' energy: -94.557 flat angles P-C4'-P energy: -70.871 tors. eta vs tors. theta energy: -121.073 Dist. restrs. and SS energy: 5.336 (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: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1181.152859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.152859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.589252 (E_RNA) where: Base-Base interactions energy: -786.838 where: short stacking energy: -358.394 Base-Backbone interact. energy: -0.800 local terms energy: -393.951436 where: bonds (distance) C4'-P energy: -74.011 bonds (distance) P-C4' energy: -78.373 flat angles C4'-P-C4' energy: -81.688 flat angles P-C4'-P energy: -52.412 tors. eta vs tors. theta energy: -107.467 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: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1057.973022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.973022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.170612 (E_RNA) where: Base-Base interactions energy: -690.426 where: short stacking energy: -304.999 Base-Backbone interact. energy: 1.271 local terms energy: -371.016211 where: bonds (distance) C4'-P energy: -85.920 bonds (distance) P-C4' energy: -83.760 flat angles C4'-P-C4' energy: -83.121 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -81.012 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -984.601178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.601178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.790823 (E_RNA) where: Base-Base interactions energy: -637.125 where: short stacking energy: -269.537 Base-Backbone interact. energy: -0.156 local terms energy: -351.509889 where: bonds (distance) C4'-P energy: -70.744 bonds (distance) P-C4' energy: -81.056 flat angles C4'-P-C4' energy: -76.331 flat angles P-C4'-P energy: -47.724 tors. eta vs tors. theta energy: -75.655 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: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -989.929205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.929205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.623212 (E_RNA) where: Base-Base interactions energy: -644.576 where: short stacking energy: -274.036 Base-Backbone interact. energy: 0.298 local terms energy: -348.345646 where: bonds (distance) C4'-P energy: -66.319 bonds (distance) P-C4' energy: -61.031 flat angles C4'-P-C4' energy: -89.861 flat angles P-C4'-P energy: -57.426 tors. eta vs tors. theta energy: -73.708 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -910.236397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.236397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.147680 (E_RNA) where: Base-Base interactions energy: -607.518 where: short stacking energy: -269.316 Base-Backbone interact. energy: 0.830 local terms energy: -305.459624 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -67.726 flat angles C4'-P-C4' energy: -79.354 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -66.261 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -864.864463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.864463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.341940 (E_RNA) where: Base-Base interactions energy: -566.259 where: short stacking energy: -225.567 Base-Backbone interact. energy: 0.251 local terms energy: -301.334317 where: bonds (distance) C4'-P energy: -76.794 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -65.552 flat angles P-C4'-P energy: -44.543 tors. eta vs tors. theta energy: -60.222 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1561.186039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.186039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.908554 (E_RNA) where: Base-Base interactions energy: -1075.277 where: short stacking energy: -461.898 Base-Backbone interact. energy: -3.383 local terms energy: -486.248587 where: bonds (distance) C4'-P energy: -87.775 bonds (distance) P-C4' energy: -89.748 flat angles C4'-P-C4' energy: -100.764 flat angles P-C4'-P energy: -64.490 tors. eta vs tors. theta energy: -143.472 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1500.124978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.124978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.892991 (E_RNA) where: Base-Base interactions energy: -1049.588 where: short stacking energy: -444.025 Base-Backbone interact. energy: -0.696 local terms energy: -455.608897 where: bonds (distance) C4'-P energy: -77.197 bonds (distance) P-C4' energy: -77.356 flat angles C4'-P-C4' energy: -101.768 flat angles P-C4'-P energy: -61.086 tors. eta vs tors. theta energy: -138.202 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1432.951836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.951836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.611012 (E_RNA) where: Base-Base interactions energy: -973.819 where: short stacking energy: -399.433 Base-Backbone interact. energy: -1.415 local terms energy: -458.376743 where: bonds (distance) C4'-P energy: -84.791 bonds (distance) P-C4' energy: -79.936 flat angles C4'-P-C4' energy: -97.030 flat angles P-C4'-P energy: -69.050 tors. eta vs tors. theta energy: -127.569 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: 413 Temperature: 1.050000 Total energy: -1321.992609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.992609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.551194 (E_RNA) where: Base-Base interactions energy: -895.044 where: short stacking energy: -380.049 Base-Backbone interact. energy: -0.038 local terms energy: -432.469001 where: bonds (distance) C4'-P energy: -74.857 bonds (distance) P-C4' energy: -87.496 flat angles C4'-P-C4' energy: -84.646 flat angles P-C4'-P energy: -65.345 tors. eta vs tors. theta energy: -120.126 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1195.358873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.358873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.556176 (E_RNA) where: Base-Base interactions energy: -799.531 where: short stacking energy: -351.161 Base-Backbone interact. energy: -0.816 local terms energy: -396.209263 where: bonds (distance) C4'-P energy: -82.536 bonds (distance) P-C4' energy: -76.165 flat angles C4'-P-C4' energy: -83.993 flat angles P-C4'-P energy: -50.919 tors. eta vs tors. theta energy: -102.596 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: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1036.230257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.230257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.492887 (E_RNA) where: Base-Base interactions energy: -668.128 where: short stacking energy: -299.317 Base-Backbone interact. energy: -1.669 local terms energy: -368.696129 where: bonds (distance) C4'-P energy: -66.907 bonds (distance) P-C4' energy: -85.096 flat angles C4'-P-C4' energy: -73.377 flat angles P-C4'-P energy: -58.307 tors. eta vs tors. theta energy: -85.009 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: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1051.232711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.232711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.597888 (E_RNA) where: Base-Base interactions energy: -701.557 where: short stacking energy: -298.294 Base-Backbone interact. energy: -1.491 local terms energy: -350.550277 where: bonds (distance) C4'-P energy: -71.711 bonds (distance) P-C4' energy: -73.002 flat angles C4'-P-C4' energy: -78.518 flat angles P-C4'-P energy: -57.635 tors. eta vs tors. theta energy: -69.684 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: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1062.062721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.062721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.671493 (E_RNA) where: Base-Base interactions energy: -698.353 where: short stacking energy: -290.668 Base-Backbone interact. energy: 1.621 local terms energy: -367.939984 where: bonds (distance) C4'-P energy: -76.503 bonds (distance) P-C4' energy: -79.605 flat angles C4'-P-C4' energy: -79.669 flat angles P-C4'-P energy: -59.126 tors. eta vs tors. theta energy: -73.036 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -896.345711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.345711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.700876 (E_RNA) where: Base-Base interactions energy: -569.522 where: short stacking energy: -240.819 Base-Backbone interact. energy: -1.088 local terms energy: -328.091600 where: bonds (distance) C4'-P energy: -75.463 bonds (distance) P-C4' energy: -63.932 flat angles C4'-P-C4' energy: -81.501 flat angles P-C4'-P energy: -50.814 tors. eta vs tors. theta energy: -56.382 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -868.489428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.489428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.604722 (E_RNA) where: Base-Base interactions energy: -547.884 where: short stacking energy: -233.853 Base-Backbone interact. energy: -3.572 local terms energy: -323.149098 where: bonds (distance) C4'-P energy: -70.943 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -82.029 flat angles P-C4'-P energy: -48.169 tors. eta vs tors. theta energy: -62.145 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1558.090069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.090069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.369443 (E_RNA) where: Base-Base interactions energy: -1087.304 where: short stacking energy: -451.992 Base-Backbone interact. energy: -0.472 local terms energy: -473.593837 where: bonds (distance) C4'-P energy: -79.367 bonds (distance) P-C4' energy: -87.046 flat angles C4'-P-C4' energy: -95.117 flat angles P-C4'-P energy: -67.353 tors. eta vs tors. theta energy: -144.710 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1501.916609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.916609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.875577 (E_RNA) where: Base-Base interactions energy: -1034.198 where: short stacking energy: -429.309 Base-Backbone interact. energy: -2.806 local terms energy: -470.871228 where: bonds (distance) C4'-P energy: -72.598 bonds (distance) P-C4' energy: -87.697 flat angles C4'-P-C4' energy: -94.744 flat angles P-C4'-P energy: -71.870 tors. eta vs tors. theta energy: -143.962 Dist. restrs. and SS energy: 5.959 (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: 414 Temperature: 1.000000 Total energy: -1445.445182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.445182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.819245 (E_RNA) where: Base-Base interactions energy: -997.196 where: short stacking energy: -425.219 Base-Backbone interact. energy: -1.283 local terms energy: -447.339796 where: bonds (distance) C4'-P energy: -76.416 bonds (distance) P-C4' energy: -83.065 flat angles C4'-P-C4' energy: -102.402 flat angles P-C4'-P energy: -59.757 tors. eta vs tors. theta energy: -125.699 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: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1338.193191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.193191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.609630 (E_RNA) where: Base-Base interactions energy: -925.102 where: short stacking energy: -385.053 Base-Backbone interact. energy: 0.748 local terms energy: -419.255974 where: bonds (distance) C4'-P energy: -74.129 bonds (distance) P-C4' energy: -75.081 flat angles C4'-P-C4' energy: -89.286 flat angles P-C4'-P energy: -68.290 tors. eta vs tors. theta energy: -112.469 Dist. restrs. and SS energy: 5.416 (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: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1207.569050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.569050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.488218 (E_RNA) where: Base-Base interactions energy: -825.197 where: short stacking energy: -361.813 Base-Backbone interact. energy: 3.182 local terms energy: -386.473451 where: bonds (distance) C4'-P energy: -72.703 bonds (distance) P-C4' energy: -75.662 flat angles C4'-P-C4' energy: -79.275 flat angles P-C4'-P energy: -53.410 tors. eta vs tors. theta energy: -105.424 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1013.000420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.000420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.884958 (E_RNA) where: Base-Base interactions energy: -643.988 where: short stacking energy: -284.329 Base-Backbone interact. energy: -1.834 local terms energy: -371.063805 where: bonds (distance) C4'-P energy: -78.287 bonds (distance) P-C4' energy: -88.897 flat angles C4'-P-C4' energy: -81.326 flat angles P-C4'-P energy: -51.307 tors. eta vs tors. theta energy: -71.247 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1016.375513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.375513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.494185 (E_RNA) where: Base-Base interactions energy: -663.431 where: short stacking energy: -282.734 Base-Backbone interact. energy: 0.715 local terms energy: -354.778307 where: bonds (distance) C4'-P energy: -70.443 bonds (distance) P-C4' energy: -76.505 flat angles C4'-P-C4' energy: -77.098 flat angles P-C4'-P energy: -57.074 tors. eta vs tors. theta energy: -73.658 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: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1035.375560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.375560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.024784 (E_RNA) where: Base-Base interactions energy: -688.728 where: short stacking energy: -281.927 Base-Backbone interact. energy: -2.105 local terms energy: -347.192382 where: bonds (distance) C4'-P energy: -84.136 bonds (distance) P-C4' energy: -78.766 flat angles C4'-P-C4' energy: -78.444 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -71.791 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: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -919.910343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.910343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.495036 (E_RNA) where: Base-Base interactions energy: -604.832 where: short stacking energy: -269.261 Base-Backbone interact. energy: -1.813 local terms energy: -316.850006 where: bonds (distance) C4'-P energy: -77.938 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -66.331 flat angles P-C4'-P energy: -54.966 tors. eta vs tors. theta energy: -62.767 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -848.020795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.020795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.242304 (E_RNA) where: Base-Base interactions energy: -553.962 where: short stacking energy: -236.106 Base-Backbone interact. energy: 4.087 local terms energy: -306.366605 where: bonds (distance) C4'-P energy: -67.112 bonds (distance) P-C4' energy: -71.538 flat angles C4'-P-C4' energy: -65.392 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -60.211 Dist. restrs. and SS energy: 8.222 (S_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: 415 Temperature: 0.900000 Total energy: -1570.795911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.795911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.462304 (E_RNA) where: Base-Base interactions energy: -1079.783 where: short stacking energy: -471.946 Base-Backbone interact. energy: -0.515 local terms energy: -494.164145 where: bonds (distance) C4'-P energy: -92.805 bonds (distance) P-C4' energy: -83.470 flat angles C4'-P-C4' energy: -106.443 flat angles P-C4'-P energy: -71.320 tors. eta vs tors. theta energy: -140.126 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1490.995868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.995868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.503797 (E_RNA) where: Base-Base interactions energy: -1030.921 where: short stacking energy: -452.749 Base-Backbone interact. energy: -0.586 local terms energy: -467.997020 where: bonds (distance) C4'-P energy: -84.402 bonds (distance) P-C4' energy: -81.334 flat angles C4'-P-C4' energy: -101.496 flat angles P-C4'-P energy: -59.330 tors. eta vs tors. theta energy: -141.435 Dist. restrs. and SS energy: 8.508 (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: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1419.768546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.768546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.443031 (E_RNA) where: Base-Base interactions energy: -963.815 where: short stacking energy: -390.612 Base-Backbone interact. energy: 0.072 local terms energy: -456.699413 where: bonds (distance) C4'-P energy: -85.149 bonds (distance) P-C4' energy: -88.573 flat angles C4'-P-C4' energy: -88.151 flat angles P-C4'-P energy: -71.728 tors. eta vs tors. theta energy: -123.098 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1323.626601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.626601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.463410 (E_RNA) where: Base-Base interactions energy: -880.844 where: short stacking energy: -385.218 Base-Backbone interact. energy: 2.309 local terms energy: -450.928354 where: bonds (distance) C4'-P energy: -82.725 bonds (distance) P-C4' energy: -85.019 flat angles C4'-P-C4' energy: -96.088 flat angles P-C4'-P energy: -69.503 tors. eta vs tors. theta energy: -117.593 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: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1197.092945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.092945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.063785 (E_RNA) where: Base-Base interactions energy: -801.093 where: short stacking energy: -359.159 Base-Backbone interact. energy: -0.341 local terms energy: -396.629695 where: bonds (distance) C4'-P energy: -76.957 bonds (distance) P-C4' energy: -81.325 flat angles C4'-P-C4' energy: -90.722 flat angles P-C4'-P energy: -52.429 tors. eta vs tors. theta energy: -95.197 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1058.193333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.193333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.612294 (E_RNA) where: Base-Base interactions energy: -701.097 where: short stacking energy: -296.388 Base-Backbone interact. energy: 0.331 local terms energy: -360.846545 where: bonds (distance) C4'-P energy: -70.396 bonds (distance) P-C4' energy: -76.135 flat angles C4'-P-C4' energy: -75.289 flat angles P-C4'-P energy: -54.495 tors. eta vs tors. theta energy: -84.530 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1001.662055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.662055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.174877 (E_RNA) where: Base-Base interactions energy: -657.562 where: short stacking energy: -306.964 Base-Backbone interact. energy: 0.968 local terms energy: -350.580552 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -74.218 flat angles C4'-P-C4' energy: -89.615 flat angles P-C4'-P energy: -53.363 tors. eta vs tors. theta energy: -85.563 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1035.776399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.776399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.329852 (E_RNA) where: Base-Base interactions energy: -685.613 where: short stacking energy: -297.718 Base-Backbone interact. energy: 0.895 local terms energy: -353.611337 where: bonds (distance) C4'-P energy: -69.854 bonds (distance) P-C4' energy: -75.400 flat angles C4'-P-C4' energy: -73.793 flat angles P-C4'-P energy: -57.439 tors. eta vs tors. theta energy: -77.124 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: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -969.881623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.881623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.494694 (E_RNA) where: Base-Base interactions energy: -625.386 where: short stacking energy: -272.993 Base-Backbone interact. energy: -2.435 local terms energy: -346.673353 where: bonds (distance) C4'-P energy: -63.933 bonds (distance) P-C4' energy: -71.721 flat angles C4'-P-C4' energy: -83.112 flat angles P-C4'-P energy: -53.618 tors. eta vs tors. theta energy: -74.290 Dist. restrs. and SS energy: 4.613 (S_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: 415 Temperature: 1.350000 Total energy: -888.754867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.754867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.794748 (E_RNA) where: Base-Base interactions energy: -584.032 where: short stacking energy: -260.584 Base-Backbone interact. energy: -0.088 local terms energy: -306.674153 where: bonds (distance) C4'-P energy: -62.953 bonds (distance) P-C4' energy: -66.128 flat angles C4'-P-C4' energy: -71.806 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -63.935 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: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1560.774381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.774381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.292626 (E_RNA) where: Base-Base interactions energy: -1086.587 where: short stacking energy: -444.066 Base-Backbone interact. energy: -2.028 local terms energy: -475.678350 where: bonds (distance) C4'-P energy: -80.586 bonds (distance) P-C4' energy: -83.272 flat angles C4'-P-C4' energy: -104.156 flat angles P-C4'-P energy: -70.896 tors. eta vs tors. theta energy: -136.768 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1513.259561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.259561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.774283 (E_RNA) where: Base-Base interactions energy: -1052.985 where: short stacking energy: -461.933 Base-Backbone interact. energy: -1.972 local terms energy: -466.816686 where: bonds (distance) C4'-P energy: -77.585 bonds (distance) P-C4' energy: -84.852 flat angles C4'-P-C4' energy: -95.444 flat angles P-C4'-P energy: -65.896 tors. eta vs tors. theta energy: -143.040 Dist. restrs. and SS energy: 8.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1415.477892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.477892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.990376 (E_RNA) where: Base-Base interactions energy: -993.052 where: short stacking energy: -400.908 Base-Backbone interact. energy: -1.762 local terms energy: -421.176837 where: bonds (distance) C4'-P energy: -74.896 bonds (distance) P-C4' energy: -76.903 flat angles C4'-P-C4' energy: -92.723 flat angles P-C4'-P energy: -45.262 tors. eta vs tors. theta energy: -131.394 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: 416 Temperature: 1.050000 Total energy: -1300.714488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.714488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.281026 (E_RNA) where: Base-Base interactions energy: -898.967 where: short stacking energy: -394.514 Base-Backbone interact. energy: -0.763 local terms energy: -406.550903 where: bonds (distance) C4'-P energy: -61.444 bonds (distance) P-C4' energy: -79.447 flat angles C4'-P-C4' energy: -92.422 flat angles P-C4'-P energy: -60.063 tors. eta vs tors. theta energy: -113.176 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: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1132.117775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.117775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.834755 (E_RNA) where: Base-Base interactions energy: -750.440 where: short stacking energy: -318.988 Base-Backbone interact. energy: 0.440 local terms energy: -382.834619 where: bonds (distance) C4'-P energy: -65.559 bonds (distance) P-C4' energy: -83.931 flat angles C4'-P-C4' energy: -92.086 flat angles P-C4'-P energy: -51.340 tors. eta vs tors. theta energy: -89.919 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: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1044.508377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.508377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.377221 (E_RNA) where: Base-Base interactions energy: -672.251 where: short stacking energy: -294.068 Base-Backbone interact. energy: -0.778 local terms energy: -374.348808 where: bonds (distance) C4'-P energy: -77.812 bonds (distance) P-C4' energy: -85.115 flat angles C4'-P-C4' energy: -89.628 flat angles P-C4'-P energy: -47.444 tors. eta vs tors. theta energy: -74.349 Dist. restrs. and SS energy: 2.869 (S_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: 416 Temperature: 1.200000 Total energy: -1061.636177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.636177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.236172 (E_RNA) where: Base-Base interactions energy: -720.236 where: short stacking energy: -321.688 Base-Backbone interact. energy: -0.719 local terms energy: -341.281444 where: bonds (distance) C4'-P energy: -71.051 bonds (distance) P-C4' energy: -75.274 flat angles C4'-P-C4' energy: -71.031 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -86.362 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -960.220391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.220391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.305975 (E_RNA) where: Base-Base interactions energy: -626.260 where: short stacking energy: -285.979 Base-Backbone interact. energy: -1.414 local terms energy: -336.632171 where: bonds (distance) C4'-P energy: -67.035 bonds (distance) P-C4' energy: -71.491 flat angles C4'-P-C4' energy: -74.253 flat angles P-C4'-P energy: -54.233 tors. eta vs tors. theta energy: -69.621 Dist. restrs. and SS energy: 4.086 (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: 416 Temperature: 1.300000 Total energy: -911.148706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.148706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.501804 (E_RNA) where: Base-Base interactions energy: -609.057 where: short stacking energy: -248.354 Base-Backbone interact. energy: -1.285 local terms energy: -304.160160 where: bonds (distance) C4'-P energy: -64.908 bonds (distance) P-C4' energy: -75.932 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -66.791 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -849.698551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.698551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.583367 (E_RNA) where: Base-Base interactions energy: -549.356 where: short stacking energy: -235.349 Base-Backbone interact. energy: -1.478 local terms energy: -301.748833 where: bonds (distance) C4'-P energy: -62.190 bonds (distance) P-C4' energy: -80.449 flat angles C4'-P-C4' energy: -67.758 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 2.885 (S_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: 417 Temperature: 0.900000 Total energy: -1572.293829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.293829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.826742 (E_RNA) where: Base-Base interactions energy: -1090.001 where: short stacking energy: -465.357 Base-Backbone interact. energy: -1.027 local terms energy: -483.798518 where: bonds (distance) C4'-P energy: -85.542 bonds (distance) P-C4' energy: -85.234 flat angles C4'-P-C4' energy: -99.552 flat angles P-C4'-P energy: -68.276 tors. eta vs tors. theta energy: -145.194 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1497.369936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.369936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.364917 (E_RNA) where: Base-Base interactions energy: -1027.270 where: short stacking energy: -441.067 Base-Backbone interact. energy: 1.607 local terms energy: -480.702552 where: bonds (distance) C4'-P energy: -89.189 bonds (distance) P-C4' energy: -87.789 flat angles C4'-P-C4' energy: -96.215 flat angles P-C4'-P energy: -66.262 tors. eta vs tors. theta energy: -141.247 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1408.237138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.237138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.936703 (E_RNA) where: Base-Base interactions energy: -976.233 where: short stacking energy: -405.708 Base-Backbone interact. energy: -1.852 local terms energy: -430.852406 where: bonds (distance) C4'-P energy: -77.015 bonds (distance) P-C4' energy: -73.310 flat angles C4'-P-C4' energy: -93.535 flat angles P-C4'-P energy: -64.610 tors. eta vs tors. theta energy: -122.383 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1305.439573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.439573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.928112 (E_RNA) where: Base-Base interactions energy: -882.342 where: short stacking energy: -374.501 Base-Backbone interact. energy: -1.832 local terms energy: -427.754297 where: bonds (distance) C4'-P energy: -62.251 bonds (distance) P-C4' energy: -84.995 flat angles C4'-P-C4' energy: -88.265 flat angles P-C4'-P energy: -75.819 tors. eta vs tors. theta energy: -116.425 Dist. restrs. and SS energy: 6.489 (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: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1081.466348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.466348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.603436 (E_RNA) where: Base-Base interactions energy: -703.037 where: short stacking energy: -308.006 Base-Backbone interact. energy: 0.250 local terms energy: -380.816334 where: bonds (distance) C4'-P energy: -74.329 bonds (distance) P-C4' energy: -80.709 flat angles C4'-P-C4' energy: -83.172 flat angles P-C4'-P energy: -56.065 tors. eta vs tors. theta energy: -86.542 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1097.088689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.088689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.984279 (E_RNA) where: Base-Base interactions energy: -728.847 where: short stacking energy: -303.076 Base-Backbone interact. energy: 2.436 local terms energy: -373.573663 where: bonds (distance) C4'-P energy: -71.845 bonds (distance) P-C4' energy: -79.034 flat angles C4'-P-C4' energy: -74.618 flat angles P-C4'-P energy: -53.472 tors. eta vs tors. theta energy: -94.605 Dist. restrs. and SS energy: 2.896 (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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1023.817535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.817535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.670438 (E_RNA) where: Base-Base interactions energy: -694.890 where: short stacking energy: -296.570 Base-Backbone interact. energy: -0.212 local terms energy: -331.568765 where: bonds (distance) C4'-P energy: -66.808 bonds (distance) P-C4' energy: -71.229 flat angles C4'-P-C4' energy: -83.693 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -71.224 Dist. restrs. and SS energy: 2.853 (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: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -992.263503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.263503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.437194 (E_RNA) where: Base-Base interactions energy: -634.086 where: short stacking energy: -286.169 Base-Backbone interact. energy: -0.400 local terms energy: -359.950357 where: bonds (distance) C4'-P energy: -82.163 bonds (distance) P-C4' energy: -73.189 flat angles C4'-P-C4' energy: -74.500 flat angles P-C4'-P energy: -59.935 tors. eta vs tors. theta energy: -70.163 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: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -935.583124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.583124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.854048 (E_RNA) where: Base-Base interactions energy: -602.435 where: short stacking energy: -258.068 Base-Backbone interact. energy: -0.705 local terms energy: -335.714754 where: bonds (distance) C4'-P energy: -67.241 bonds (distance) P-C4' energy: -82.010 flat angles C4'-P-C4' energy: -83.937 flat angles P-C4'-P energy: -47.013 tors. eta vs tors. theta energy: -55.514 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -889.450118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.450118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.695170 (E_RNA) where: Base-Base interactions energy: -585.361 where: short stacking energy: -262.052 Base-Backbone interact. energy: 1.913 local terms energy: -309.246605 where: bonds (distance) C4'-P energy: -62.214 bonds (distance) P-C4' energy: -78.734 flat angles C4'-P-C4' energy: -65.368 flat angles P-C4'-P energy: -42.810 tors. eta vs tors. theta energy: -60.122 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1550.582220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.582220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.648052 (E_RNA) where: Base-Base interactions energy: -1061.144 where: short stacking energy: -453.433 Base-Backbone interact. energy: 0.571 local terms energy: -493.074630 where: bonds (distance) C4'-P energy: -82.425 bonds (distance) P-C4' energy: -90.627 flat angles C4'-P-C4' energy: -105.801 flat angles P-C4'-P energy: -64.496 tors. eta vs tors. theta energy: -149.727 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1496.712756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.712756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.847256 (E_RNA) where: Base-Base interactions energy: -1028.695 where: short stacking energy: -435.682 Base-Backbone interact. energy: -0.702 local terms energy: -477.450118 where: bonds (distance) C4'-P energy: -88.902 bonds (distance) P-C4' energy: -78.738 flat angles C4'-P-C4' energy: -98.807 flat angles P-C4'-P energy: -72.080 tors. eta vs tors. theta energy: -138.923 Dist. restrs. and SS energy: 10.135 (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: 418 Temperature: 1.000000 Total energy: -1439.694662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.694662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.196149 (E_RNA) where: Base-Base interactions energy: -1005.675 where: short stacking energy: -418.893 Base-Backbone interact. energy: -2.132 local terms energy: -432.389449 where: bonds (distance) C4'-P energy: -67.121 bonds (distance) P-C4' energy: -83.256 flat angles C4'-P-C4' energy: -98.114 flat angles P-C4'-P energy: -60.830 tors. eta vs tors. theta energy: -123.068 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: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1317.663649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.663649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.681693 (E_RNA) where: Base-Base interactions energy: -901.910 where: short stacking energy: -391.105 Base-Backbone interact. energy: -2.346 local terms energy: -418.426087 where: bonds (distance) C4'-P energy: -72.767 bonds (distance) P-C4' energy: -80.124 flat angles C4'-P-C4' energy: -92.164 flat angles P-C4'-P energy: -49.212 tors. eta vs tors. theta energy: -124.159 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1124.693175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.693175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.780360 (E_RNA) where: Base-Base interactions energy: -760.581 where: short stacking energy: -310.532 Base-Backbone interact. energy: -2.603 local terms energy: -363.595932 where: bonds (distance) C4'-P energy: -78.767 bonds (distance) P-C4' energy: -68.892 flat angles C4'-P-C4' energy: -81.403 flat angles P-C4'-P energy: -48.910 tors. eta vs tors. theta energy: -85.624 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: 418 Temperature: 1.150000 Total energy: -1114.897502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.897502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.883488 (E_RNA) where: Base-Base interactions energy: -763.296 where: short stacking energy: -323.993 Base-Backbone interact. energy: 0.002 local terms energy: -353.589433 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -67.125 flat angles C4'-P-C4' energy: -77.987 flat angles P-C4'-P energy: -52.856 tors. eta vs tors. theta energy: -102.475 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1020.007820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.007820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.140651 (E_RNA) where: Base-Base interactions energy: -658.617 where: short stacking energy: -273.793 Base-Backbone interact. energy: 0.416 local terms energy: -363.939945 where: bonds (distance) C4'-P energy: -73.190 bonds (distance) P-C4' energy: -85.951 flat angles C4'-P-C4' energy: -79.435 flat angles P-C4'-P energy: -52.006 tors. eta vs tors. theta energy: -73.357 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: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1015.571504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.571504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.676332 (E_RNA) where: Base-Base interactions energy: -655.021 where: short stacking energy: -292.969 Base-Backbone interact. energy: -1.294 local terms energy: -361.361421 where: bonds (distance) C4'-P energy: -79.793 bonds (distance) P-C4' energy: -74.635 flat angles C4'-P-C4' energy: -72.595 flat angles P-C4'-P energy: -54.133 tors. eta vs tors. theta energy: -80.206 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: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -889.212429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.212429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.820487 (E_RNA) where: Base-Base interactions energy: -581.976 where: short stacking energy: -251.128 Base-Backbone interact. energy: 3.751 local terms energy: -315.595728 where: bonds (distance) C4'-P energy: -68.711 bonds (distance) P-C4' energy: -69.026 flat angles C4'-P-C4' energy: -71.896 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -69.541 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -900.776916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.776916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.005926 (E_RNA) where: Base-Base interactions energy: -562.548 where: short stacking energy: -228.968 Base-Backbone interact. energy: -0.998 local terms energy: -339.459835 where: bonds (distance) C4'-P energy: -77.824 bonds (distance) P-C4' energy: -73.085 flat angles C4'-P-C4' energy: -80.747 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -63.539 Dist. restrs. and SS energy: 2.229 (S_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: 419 Temperature: 0.900000 Total energy: -1563.028983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.028983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.291389 (E_RNA) where: Base-Base interactions energy: -1085.784 where: short stacking energy: -458.947 Base-Backbone interact. energy: 0.349 local terms energy: -480.856493 where: bonds (distance) C4'-P energy: -81.566 bonds (distance) P-C4' energy: -81.189 flat angles C4'-P-C4' energy: -105.952 flat angles P-C4'-P energy: -66.612 tors. eta vs tors. theta energy: -145.538 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1478.438394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.438394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.985766 (E_RNA) where: Base-Base interactions energy: -1012.477 where: short stacking energy: -419.617 Base-Backbone interact. energy: -2.153 local terms energy: -473.355154 where: bonds (distance) C4'-P energy: -79.588 bonds (distance) P-C4' energy: -86.968 flat angles C4'-P-C4' energy: -107.899 flat angles P-C4'-P energy: -63.325 tors. eta vs tors. theta energy: -135.575 Dist. restrs. and SS energy: 9.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1418.978295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.978295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.803665 (E_RNA) where: Base-Base interactions energy: -964.877 where: short stacking energy: -419.430 Base-Backbone interact. energy: -0.189 local terms energy: -454.736716 where: bonds (distance) C4'-P energy: -88.454 bonds (distance) P-C4' energy: -80.905 flat angles C4'-P-C4' energy: -93.502 flat angles P-C4'-P energy: -61.721 tors. eta vs tors. theta energy: -130.155 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: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1323.678955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.678955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.148108 (E_RNA) where: Base-Base interactions energy: -886.699 where: short stacking energy: -378.481 Base-Backbone interact. energy: -1.218 local terms energy: -441.230545 where: bonds (distance) C4'-P energy: -90.823 bonds (distance) P-C4' energy: -81.191 flat angles C4'-P-C4' energy: -94.536 flat angles P-C4'-P energy: -55.014 tors. eta vs tors. theta energy: -119.666 Dist. restrs. and SS energy: 5.469 (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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1123.630638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.630638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.193976 (E_RNA) where: Base-Base interactions energy: -720.751 where: short stacking energy: -318.322 Base-Backbone interact. energy: 1.289 local terms energy: -404.732699 where: bonds (distance) C4'-P energy: -85.650 bonds (distance) P-C4' energy: -80.596 flat angles C4'-P-C4' energy: -101.936 flat angles P-C4'-P energy: -55.703 tors. eta vs tors. theta energy: -80.847 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1101.881893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.881893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.516536 (E_RNA) where: Base-Base interactions energy: -735.489 where: short stacking energy: -334.309 Base-Backbone interact. energy: -1.841 local terms energy: -367.186698 where: bonds (distance) C4'-P energy: -68.794 bonds (distance) P-C4' energy: -70.203 flat angles C4'-P-C4' energy: -86.471 flat angles P-C4'-P energy: -51.789 tors. eta vs tors. theta energy: -89.929 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: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1013.577704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.577704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.504736 (E_RNA) where: Base-Base interactions energy: -680.291 where: short stacking energy: -293.420 Base-Backbone interact. energy: 0.402 local terms energy: -335.615682 where: bonds (distance) C4'-P energy: -60.570 bonds (distance) P-C4' energy: -76.771 flat angles C4'-P-C4' energy: -72.444 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -85.361 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -950.640629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.640629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.783260 (E_RNA) where: Base-Base interactions energy: -616.001 where: short stacking energy: -276.347 Base-Backbone interact. energy: -1.393 local terms energy: -337.389673 where: bonds (distance) C4'-P energy: -66.186 bonds (distance) P-C4' energy: -65.982 flat angles C4'-P-C4' energy: -75.636 flat angles P-C4'-P energy: -54.719 tors. eta vs tors. theta energy: -74.867 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -968.078279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.078279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.815966 (E_RNA) where: Base-Base interactions energy: -664.416 where: short stacking energy: -299.836 Base-Backbone interact. energy: -2.873 local terms energy: -302.526750 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -55.669 flat angles C4'-P-C4' energy: -72.076 flat angles P-C4'-P energy: -46.545 tors. eta vs tors. theta energy: -80.416 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: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -904.237973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.237973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.071869 (E_RNA) where: Base-Base interactions energy: -589.229 where: short stacking energy: -261.116 Base-Backbone interact. energy: -1.480 local terms energy: -317.361926 where: bonds (distance) C4'-P energy: -74.539 bonds (distance) P-C4' energy: -58.687 flat angles C4'-P-C4' energy: -75.681 flat angles P-C4'-P energy: -45.735 tors. eta vs tors. theta energy: -62.720 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1559.333233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.333233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.705322 (E_RNA) where: Base-Base interactions energy: -1063.252 where: short stacking energy: -459.550 Base-Backbone interact. energy: -1.497 local terms energy: -497.956498 where: bonds (distance) C4'-P energy: -93.736 bonds (distance) P-C4' energy: -97.608 flat angles C4'-P-C4' energy: -91.445 flat angles P-C4'-P energy: -73.805 tors. eta vs tors. theta energy: -141.362 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1476.940063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.940063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.162309 (E_RNA) where: Base-Base interactions energy: -1032.899 where: short stacking energy: -437.358 Base-Backbone interact. energy: -1.650 local terms energy: -451.613327 where: bonds (distance) C4'-P energy: -78.154 bonds (distance) P-C4' energy: -76.256 flat angles C4'-P-C4' energy: -99.408 flat angles P-C4'-P energy: -63.288 tors. eta vs tors. theta energy: -134.507 Dist. restrs. and SS energy: 9.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1414.822214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.822214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.461126 (E_RNA) where: Base-Base interactions energy: -992.974 where: short stacking energy: -412.256 Base-Backbone interact. energy: -2.322 local terms energy: -420.164589 where: bonds (distance) C4'-P energy: -75.050 bonds (distance) P-C4' energy: -67.718 flat angles C4'-P-C4' energy: -87.389 flat angles P-C4'-P energy: -62.441 tors. eta vs tors. theta energy: -127.567 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: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1347.261000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.261000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.327944 (E_RNA) where: Base-Base interactions energy: -909.503 where: short stacking energy: -370.654 Base-Backbone interact. energy: -0.695 local terms energy: -442.130390 where: bonds (distance) C4'-P energy: -81.859 bonds (distance) P-C4' energy: -74.312 flat angles C4'-P-C4' energy: -96.444 flat angles P-C4'-P energy: -62.280 tors. eta vs tors. theta energy: -127.236 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1132.810561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.810561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.530074 (E_RNA) where: Base-Base interactions energy: -753.836 where: short stacking energy: -335.688 Base-Backbone interact. energy: -2.104 local terms energy: -377.590595 where: bonds (distance) C4'-P energy: -76.859 bonds (distance) P-C4' energy: -79.072 flat angles C4'-P-C4' energy: -91.617 flat angles P-C4'-P energy: -46.154 tors. eta vs tors. theta energy: -83.889 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: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1077.875712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.875712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.920637 (E_RNA) where: Base-Base interactions energy: -688.285 where: short stacking energy: -312.566 Base-Backbone interact. energy: -1.903 local terms energy: -388.732879 where: bonds (distance) C4'-P energy: -74.526 bonds (distance) P-C4' energy: -83.768 flat angles C4'-P-C4' energy: -83.550 flat angles P-C4'-P energy: -62.118 tors. eta vs tors. theta energy: -84.771 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1028.066020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.066020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.769044 (E_RNA) where: Base-Base interactions energy: -662.028 where: short stacking energy: -293.182 Base-Backbone interact. energy: 0.263 local terms energy: -369.004443 where: bonds (distance) C4'-P energy: -74.183 bonds (distance) P-C4' energy: -75.710 flat angles C4'-P-C4' energy: -82.967 flat angles P-C4'-P energy: -59.376 tors. eta vs tors. theta energy: -76.768 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: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -965.244730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.244730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.267262 (E_RNA) where: Base-Base interactions energy: -619.632 where: short stacking energy: -264.278 Base-Backbone interact. energy: -1.733 local terms energy: -346.901627 where: bonds (distance) C4'-P energy: -82.970 bonds (distance) P-C4' energy: -72.241 flat angles C4'-P-C4' energy: -77.520 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -76.063 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -975.111644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.111644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.908369 (E_RNA) where: Base-Base interactions energy: -631.287 where: short stacking energy: -271.789 Base-Backbone interact. energy: -1.319 local terms energy: -346.302703 where: bonds (distance) C4'-P energy: -79.585 bonds (distance) P-C4' energy: -59.019 flat angles C4'-P-C4' energy: -74.953 flat angles P-C4'-P energy: -57.890 tors. eta vs tors. theta energy: -74.856 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -909.050057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.050057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.176450 (E_RNA) where: Base-Base interactions energy: -580.756 where: short stacking energy: -249.313 Base-Backbone interact. energy: -0.690 local terms energy: -328.729936 where: bonds (distance) C4'-P energy: -58.287 bonds (distance) P-C4' energy: -73.253 flat angles C4'-P-C4' energy: -64.031 flat angles P-C4'-P energy: -61.562 tors. eta vs tors. theta energy: -71.598 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1552.967859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.967859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.126352 (E_RNA) where: Base-Base interactions energy: -1068.501 where: short stacking energy: -460.784 Base-Backbone interact. energy: -0.752 local terms energy: -487.872602 where: bonds (distance) C4'-P energy: -89.946 bonds (distance) P-C4' energy: -86.019 flat angles C4'-P-C4' energy: -103.336 flat angles P-C4'-P energy: -71.091 tors. eta vs tors. theta energy: -137.480 Dist. restrs. and SS energy: 4.158 (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: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1473.275195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.275195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.094258 (E_RNA) where: Base-Base interactions energy: -1019.021 where: short stacking energy: -431.634 Base-Backbone interact. energy: 1.141 local terms energy: -465.213677 where: bonds (distance) C4'-P energy: -85.828 bonds (distance) P-C4' energy: -86.194 flat angles C4'-P-C4' energy: -91.168 flat angles P-C4'-P energy: -63.548 tors. eta vs tors. theta energy: -138.477 Dist. restrs. and SS energy: 9.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1430.459881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.459881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.528344 (E_RNA) where: Base-Base interactions energy: -986.810 where: short stacking energy: -422.517 Base-Backbone interact. energy: 0.050 local terms energy: -444.767920 where: bonds (distance) C4'-P energy: -84.099 bonds (distance) P-C4' energy: -78.496 flat angles C4'-P-C4' energy: -92.322 flat angles P-C4'-P energy: -66.664 tors. eta vs tors. theta energy: -123.186 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: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1351.925488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.925488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.193026 (E_RNA) where: Base-Base interactions energy: -911.026 where: short stacking energy: -398.158 Base-Backbone interact. energy: -1.206 local terms energy: -444.960982 where: bonds (distance) C4'-P energy: -79.541 bonds (distance) P-C4' energy: -82.190 flat angles C4'-P-C4' energy: -95.453 flat angles P-C4'-P energy: -61.566 tors. eta vs tors. theta energy: -126.211 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1171.248451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.248451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.635421 (E_RNA) where: Base-Base interactions energy: -769.777 where: short stacking energy: -354.776 Base-Backbone interact. energy: -0.726 local terms energy: -401.132010 where: bonds (distance) C4'-P energy: -71.912 bonds (distance) P-C4' energy: -76.701 flat angles C4'-P-C4' energy: -91.207 flat angles P-C4'-P energy: -64.730 tors. eta vs tors. theta energy: -96.582 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1059.181774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.181774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.171249 (E_RNA) where: Base-Base interactions energy: -678.790 where: short stacking energy: -303.088 Base-Backbone interact. energy: 0.557 local terms energy: -381.937932 where: bonds (distance) C4'-P energy: -71.959 bonds (distance) P-C4' energy: -89.405 flat angles C4'-P-C4' energy: -80.162 flat angles P-C4'-P energy: -55.558 tors. eta vs tors. theta energy: -84.853 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: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1021.615349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.615349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.027398 (E_RNA) where: Base-Base interactions energy: -666.324 where: short stacking energy: -299.358 Base-Backbone interact. energy: 0.264 local terms energy: -357.966561 where: bonds (distance) C4'-P energy: -66.911 bonds (distance) P-C4' energy: -79.864 flat angles C4'-P-C4' energy: -77.067 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -93.722 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: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -957.085241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.085241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.155095 (E_RNA) where: Base-Base interactions energy: -653.016 where: short stacking energy: -275.526 Base-Backbone interact. energy: -3.621 local terms energy: -305.518145 where: bonds (distance) C4'-P energy: -57.028 bonds (distance) P-C4' energy: -58.193 flat angles C4'-P-C4' energy: -77.101 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -73.576 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -943.171250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.171250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.222676 (E_RNA) where: Base-Base interactions energy: -610.375 where: short stacking energy: -280.822 Base-Backbone interact. energy: 0.593 local terms energy: -334.441200 where: bonds (distance) C4'-P energy: -72.886 bonds (distance) P-C4' energy: -66.617 flat angles C4'-P-C4' energy: -77.540 flat angles P-C4'-P energy: -46.704 tors. eta vs tors. theta energy: -70.695 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: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -879.118797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.118797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.327897 (E_RNA) where: Base-Base interactions energy: -591.448 where: short stacking energy: -254.271 Base-Backbone interact. energy: 3.223 local terms energy: -293.102456 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -68.161 flat angles C4'-P-C4' energy: -72.712 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -59.559 Dist. restrs. and SS energy: 2.209 (S_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: 422 Temperature: 0.900000 Total energy: -1555.063496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.063496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.333995 (E_RNA) where: Base-Base interactions energy: -1059.444 where: short stacking energy: -442.749 Base-Backbone interact. energy: -1.711 local terms energy: -498.179375 where: bonds (distance) C4'-P energy: -92.864 bonds (distance) P-C4' energy: -85.907 flat angles C4'-P-C4' energy: -101.981 flat angles P-C4'-P energy: -75.208 tors. eta vs tors. theta energy: -142.219 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: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1482.087574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.087574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.556927 (E_RNA) where: Base-Base interactions energy: -1026.626 where: short stacking energy: -452.134 Base-Backbone interact. energy: -0.365 local terms energy: -465.565355 where: bonds (distance) C4'-P energy: -71.036 bonds (distance) P-C4' energy: -85.489 flat angles C4'-P-C4' energy: -102.594 flat angles P-C4'-P energy: -63.871 tors. eta vs tors. theta energy: -142.576 Dist. restrs. and SS energy: 10.469 (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: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1423.875662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.875662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.371071 (E_RNA) where: Base-Base interactions energy: -983.190 where: short stacking energy: -426.544 Base-Backbone interact. energy: -3.562 local terms energy: -437.619004 where: bonds (distance) C4'-P energy: -87.168 bonds (distance) P-C4' energy: -80.056 flat angles C4'-P-C4' energy: -93.901 flat angles P-C4'-P energy: -58.375 tors. eta vs tors. theta energy: -118.118 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: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1347.024580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.024580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.896338 (E_RNA) where: Base-Base interactions energy: -912.977 where: short stacking energy: -406.659 Base-Backbone interact. energy: -0.918 local terms energy: -437.001278 where: bonds (distance) C4'-P energy: -78.150 bonds (distance) P-C4' energy: -70.046 flat angles C4'-P-C4' energy: -93.813 flat angles P-C4'-P energy: -66.756 tors. eta vs tors. theta energy: -128.236 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1158.450577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.450577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.888711 (E_RNA) where: Base-Base interactions energy: -757.890 where: short stacking energy: -333.522 Base-Backbone interact. energy: -1.206 local terms energy: -400.792797 where: bonds (distance) C4'-P energy: -71.132 bonds (distance) P-C4' energy: -80.018 flat angles C4'-P-C4' energy: -88.111 flat angles P-C4'-P energy: -68.483 tors. eta vs tors. theta energy: -93.049 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: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1050.975535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.975535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.370023 (E_RNA) where: Base-Base interactions energy: -684.471 where: short stacking energy: -308.927 Base-Backbone interact. energy: -1.591 local terms energy: -366.307784 where: bonds (distance) C4'-P energy: -70.264 bonds (distance) P-C4' energy: -75.771 flat angles C4'-P-C4' energy: -80.736 flat angles P-C4'-P energy: -53.352 tors. eta vs tors. theta energy: -86.185 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: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -996.229478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.229478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.244038 (E_RNA) where: Base-Base interactions energy: -651.653 where: short stacking energy: -286.308 Base-Backbone interact. energy: -1.613 local terms energy: -345.978017 where: bonds (distance) C4'-P energy: -77.398 bonds (distance) P-C4' energy: -76.768 flat angles C4'-P-C4' energy: -78.950 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -76.586 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1011.264469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.264469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.768611 (E_RNA) where: Base-Base interactions energy: -670.739 where: short stacking energy: -282.927 Base-Backbone interact. energy: -1.723 local terms energy: -341.306348 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -74.344 flat angles C4'-P-C4' energy: -81.463 flat angles P-C4'-P energy: -45.705 tors. eta vs tors. theta energy: -86.764 Dist. restrs. and SS energy: 2.504 (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: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -918.687488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.687488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.425109 (E_RNA) where: Base-Base interactions energy: -585.074 where: short stacking energy: -271.784 Base-Backbone interact. energy: -0.576 local terms energy: -337.774476 where: bonds (distance) C4'-P energy: -70.622 bonds (distance) P-C4' energy: -66.740 flat angles C4'-P-C4' energy: -81.466 flat angles P-C4'-P energy: -48.021 tors. eta vs tors. theta energy: -70.926 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -871.958613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.958613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.765218 (E_RNA) where: Base-Base interactions energy: -565.426 where: short stacking energy: -244.001 Base-Backbone interact. energy: -0.844 local terms energy: -308.495729 where: bonds (distance) C4'-P energy: -62.192 bonds (distance) P-C4' energy: -72.587 flat angles C4'-P-C4' energy: -78.043 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -55.314 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1556.296129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.296129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.587273 (E_RNA) where: Base-Base interactions energy: -1091.877 where: short stacking energy: -448.568 Base-Backbone interact. energy: -0.598 local terms energy: -467.111779 where: bonds (distance) C4'-P energy: -76.159 bonds (distance) P-C4' energy: -83.575 flat angles C4'-P-C4' energy: -107.922 flat angles P-C4'-P energy: -64.091 tors. eta vs tors. theta energy: -135.365 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1462.152825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.152825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.364526 (E_RNA) where: Base-Base interactions energy: -1012.403 where: short stacking energy: -422.628 Base-Backbone interact. energy: 1.473 local terms energy: -451.434884 where: bonds (distance) C4'-P energy: -84.665 bonds (distance) P-C4' energy: -81.039 flat angles C4'-P-C4' energy: -86.012 flat angles P-C4'-P energy: -69.837 tors. eta vs tors. theta energy: -129.882 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: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1423.116687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.116687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.090165 (E_RNA) where: Base-Base interactions energy: -978.908 where: short stacking energy: -413.473 Base-Backbone interact. energy: -1.194 local terms energy: -450.988618 where: bonds (distance) C4'-P energy: -69.196 bonds (distance) P-C4' energy: -85.947 flat angles C4'-P-C4' energy: -95.190 flat angles P-C4'-P energy: -61.036 tors. eta vs tors. theta energy: -139.620 Dist. restrs. and SS energy: 7.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1368.588981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.588981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.381291 (E_RNA) where: Base-Base interactions energy: -939.195 where: short stacking energy: -406.593 Base-Backbone interact. energy: 1.285 local terms energy: -435.471999 where: bonds (distance) C4'-P energy: -72.042 bonds (distance) P-C4' energy: -80.547 flat angles C4'-P-C4' energy: -86.070 flat angles P-C4'-P energy: -65.865 tors. eta vs tors. theta energy: -130.948 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1159.266841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.266841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.063700 (E_RNA) where: Base-Base interactions energy: -783.147 where: short stacking energy: -336.211 Base-Backbone interact. energy: -1.949 local terms energy: -375.967968 where: bonds (distance) C4'-P energy: -63.909 bonds (distance) P-C4' energy: -80.206 flat angles C4'-P-C4' energy: -83.005 flat angles P-C4'-P energy: -54.616 tors. eta vs tors. theta energy: -94.233 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1058.043331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.043331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.798147 (E_RNA) where: Base-Base interactions energy: -689.087 where: short stacking energy: -311.985 Base-Backbone interact. energy: -1.184 local terms energy: -369.527233 where: bonds (distance) C4'-P energy: -71.472 bonds (distance) P-C4' energy: -74.233 flat angles C4'-P-C4' energy: -80.621 flat angles P-C4'-P energy: -48.736 tors. eta vs tors. theta energy: -94.466 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -984.463588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.463588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.500223 (E_RNA) where: Base-Base interactions energy: -648.654 where: short stacking energy: -261.130 Base-Backbone interact. energy: -0.997 local terms energy: -338.848898 where: bonds (distance) C4'-P energy: -59.645 bonds (distance) P-C4' energy: -74.200 flat angles C4'-P-C4' energy: -80.799 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -85.496 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -999.258390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.258390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.950405 (E_RNA) where: Base-Base interactions energy: -653.677 where: short stacking energy: -270.260 Base-Backbone interact. energy: -2.282 local terms energy: -344.990668 where: bonds (distance) C4'-P energy: -75.509 bonds (distance) P-C4' energy: -68.208 flat angles C4'-P-C4' energy: -83.287 flat angles P-C4'-P energy: -48.038 tors. eta vs tors. theta energy: -69.950 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: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -961.863659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.863659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.979886 (E_RNA) where: Base-Base interactions energy: -634.924 where: short stacking energy: -303.390 Base-Backbone interact. energy: 0.394 local terms energy: -328.450512 where: bonds (distance) C4'-P energy: -67.319 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -78.180 flat angles P-C4'-P energy: -49.795 tors. eta vs tors. theta energy: -78.468 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -865.658751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.658751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.524938 (E_RNA) where: Base-Base interactions energy: -534.150 where: short stacking energy: -220.969 Base-Backbone interact. energy: -1.314 local terms energy: -339.061078 where: bonds (distance) C4'-P energy: -79.701 bonds (distance) P-C4' energy: -77.784 flat angles C4'-P-C4' energy: -81.814 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -55.391 Dist. restrs. and SS energy: 8.866 (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: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1555.582558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.582558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.042568 (E_RNA) where: Base-Base interactions energy: -1084.437 where: short stacking energy: -451.888 Base-Backbone interact. energy: -0.739 local terms energy: -473.866772 where: bonds (distance) C4'-P energy: -82.099 bonds (distance) P-C4' energy: -90.230 flat angles C4'-P-C4' energy: -90.452 flat angles P-C4'-P energy: -65.167 tors. eta vs tors. theta energy: -145.919 Dist. restrs. and SS energy: 3.460 (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: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1477.434735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.434735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.737218 (E_RNA) where: Base-Base interactions energy: -1022.649 where: short stacking energy: -408.001 Base-Backbone interact. energy: -2.990 local terms energy: -453.098372 where: bonds (distance) C4'-P energy: -82.678 bonds (distance) P-C4' energy: -82.569 flat angles C4'-P-C4' energy: -96.483 flat angles P-C4'-P energy: -65.818 tors. eta vs tors. theta energy: -125.551 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: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1451.188508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.188508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.619376 (E_RNA) where: Base-Base interactions energy: -996.265 where: short stacking energy: -432.755 Base-Backbone interact. energy: -0.458 local terms energy: -460.895753 where: bonds (distance) C4'-P energy: -72.319 bonds (distance) P-C4' energy: -84.931 flat angles C4'-P-C4' energy: -97.077 flat angles P-C4'-P energy: -60.362 tors. eta vs tors. theta energy: -146.207 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1379.430292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.430292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.862771 (E_RNA) where: Base-Base interactions energy: -941.541 where: short stacking energy: -404.945 Base-Backbone interact. energy: -0.300 local terms energy: -443.021598 where: bonds (distance) C4'-P energy: -75.330 bonds (distance) P-C4' energy: -88.298 flat angles C4'-P-C4' energy: -87.891 flat angles P-C4'-P energy: -65.121 tors. eta vs tors. theta energy: -126.382 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: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1167.976608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.976608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.742485 (E_RNA) where: Base-Base interactions energy: -793.785 where: short stacking energy: -347.051 Base-Backbone interact. energy: -0.041 local terms energy: -375.917080 where: bonds (distance) C4'-P energy: -64.610 bonds (distance) P-C4' energy: -71.263 flat angles C4'-P-C4' energy: -88.086 flat angles P-C4'-P energy: -57.794 tors. eta vs tors. theta energy: -94.164 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1066.284006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.284006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.278177 (E_RNA) where: Base-Base interactions energy: -685.563 where: short stacking energy: -317.450 Base-Backbone interact. energy: -0.588 local terms energy: -383.127826 where: bonds (distance) C4'-P energy: -69.277 bonds (distance) P-C4' energy: -88.277 flat angles C4'-P-C4' energy: -72.583 flat angles P-C4'-P energy: -56.882 tors. eta vs tors. theta energy: -96.109 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: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -993.372950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.372950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.740060 (E_RNA) where: Base-Base interactions energy: -645.897 where: short stacking energy: -291.083 Base-Backbone interact. energy: -1.532 local terms energy: -352.311277 where: bonds (distance) C4'-P energy: -78.759 bonds (distance) P-C4' energy: -76.544 flat angles C4'-P-C4' energy: -76.849 flat angles P-C4'-P energy: -47.859 tors. eta vs tors. theta energy: -72.301 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: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -995.272447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.272447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.149621 (E_RNA) where: Base-Base interactions energy: -649.604 where: short stacking energy: -284.784 Base-Backbone interact. energy: 0.855 local terms energy: -347.401083 where: bonds (distance) C4'-P energy: -62.146 bonds (distance) P-C4' energy: -79.581 flat angles C4'-P-C4' energy: -83.685 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -79.655 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: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -935.480204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.480204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.301150 (E_RNA) where: Base-Base interactions energy: -607.046 where: short stacking energy: -241.977 Base-Backbone interact. energy: -2.195 local terms energy: -332.060044 where: bonds (distance) C4'-P energy: -74.554 bonds (distance) P-C4' energy: -80.222 flat angles C4'-P-C4' energy: -76.352 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -61.764 Dist. restrs. and SS energy: 5.821 (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: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -900.487532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.487532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.112858 (E_RNA) where: Base-Base interactions energy: -582.319 where: short stacking energy: -248.149 Base-Backbone interact. energy: -1.360 local terms energy: -317.432890 where: bonds (distance) C4'-P energy: -63.755 bonds (distance) P-C4' energy: -76.129 flat angles C4'-P-C4' energy: -73.035 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -66.543 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: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1550.798610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.798610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.341285 (E_RNA) where: Base-Base interactions energy: -1074.759 where: short stacking energy: -453.320 Base-Backbone interact. energy: -3.545 local terms energy: -476.036846 where: bonds (distance) C4'-P energy: -78.490 bonds (distance) P-C4' energy: -84.495 flat angles C4'-P-C4' energy: -105.808 flat angles P-C4'-P energy: -61.224 tors. eta vs tors. theta energy: -146.021 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1450.538442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.538442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.290919 (E_RNA) where: Base-Base interactions energy: -1002.106 where: short stacking energy: -413.843 Base-Backbone interact. energy: -2.029 local terms energy: -447.155483 where: bonds (distance) C4'-P energy: -72.158 bonds (distance) P-C4' energy: -83.455 flat angles C4'-P-C4' energy: -94.979 flat angles P-C4'-P energy: -66.996 tors. eta vs tors. theta energy: -129.568 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: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1455.327884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.327884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.096726 (E_RNA) where: Base-Base interactions energy: -1023.605 where: short stacking energy: -422.387 Base-Backbone interact. energy: -0.793 local terms energy: -442.698159 where: bonds (distance) C4'-P energy: -84.190 bonds (distance) P-C4' energy: -80.131 flat angles C4'-P-C4' energy: -86.355 flat angles P-C4'-P energy: -54.581 tors. eta vs tors. theta energy: -137.440 Dist. restrs. and SS energy: 11.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1371.911111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.911111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.371419 (E_RNA) where: Base-Base interactions energy: -933.586 where: short stacking energy: -387.943 Base-Backbone interact. energy: -0.938 local terms energy: -441.846669 where: bonds (distance) C4'-P energy: -77.681 bonds (distance) P-C4' energy: -77.454 flat angles C4'-P-C4' energy: -99.674 flat angles P-C4'-P energy: -58.988 tors. eta vs tors. theta energy: -128.050 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1151.418001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.418001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.034421 (E_RNA) where: Base-Base interactions energy: -789.097 where: short stacking energy: -328.754 Base-Backbone interact. energy: -2.398 local terms energy: -360.539135 where: bonds (distance) C4'-P energy: -68.234 bonds (distance) P-C4' energy: -73.906 flat angles C4'-P-C4' energy: -79.350 flat angles P-C4'-P energy: -48.902 tors. eta vs tors. theta energy: -90.147 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1050.789155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.789155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.731654 (E_RNA) where: Base-Base interactions energy: -693.903 where: short stacking energy: -308.977 Base-Backbone interact. energy: -1.161 local terms energy: -358.667512 where: bonds (distance) C4'-P energy: -78.061 bonds (distance) P-C4' energy: -76.591 flat angles C4'-P-C4' energy: -69.461 flat angles P-C4'-P energy: -50.498 tors. eta vs tors. theta energy: -84.056 Dist. restrs. and SS energy: 2.942 (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: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -991.923617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.923617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.879952 (E_RNA) where: Base-Base interactions energy: -632.653 where: short stacking energy: -276.293 Base-Backbone interact. energy: -1.676 local terms energy: -362.551260 where: bonds (distance) C4'-P energy: -72.742 bonds (distance) P-C4' energy: -82.182 flat angles C4'-P-C4' energy: -73.075 flat angles P-C4'-P energy: -49.251 tors. eta vs tors. theta energy: -85.302 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -970.569034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.569034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.040437 (E_RNA) where: Base-Base interactions energy: -633.629 where: short stacking energy: -284.717 Base-Backbone interact. energy: 2.040 local terms energy: -341.451880 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -84.828 flat angles C4'-P-C4' energy: -72.890 flat angles P-C4'-P energy: -59.381 tors. eta vs tors. theta energy: -71.882 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -940.771743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.771743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.916556 (E_RNA) where: Base-Base interactions energy: -622.224 where: short stacking energy: -254.432 Base-Backbone interact. energy: -1.795 local terms energy: -321.897195 where: bonds (distance) C4'-P energy: -71.622 bonds (distance) P-C4' energy: -69.448 flat angles C4'-P-C4' energy: -76.900 flat angles P-C4'-P energy: -46.251 tors. eta vs tors. theta energy: -57.676 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -921.480219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.480219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.151671 (E_RNA) where: Base-Base interactions energy: -583.780 where: short stacking energy: -267.438 Base-Backbone interact. energy: 2.520 local terms energy: -341.891887 where: bonds (distance) C4'-P energy: -64.103 bonds (distance) P-C4' energy: -75.820 flat angles C4'-P-C4' energy: -77.103 flat angles P-C4'-P energy: -52.103 tors. eta vs tors. theta energy: -72.763 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: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1553.092933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.092933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.759735 (E_RNA) where: Base-Base interactions energy: -1054.188 where: short stacking energy: -471.953 Base-Backbone interact. energy: -1.653 local terms energy: -499.919215 where: bonds (distance) C4'-P energy: -93.544 bonds (distance) P-C4' energy: -85.409 flat angles C4'-P-C4' energy: -110.507 flat angles P-C4'-P energy: -67.270 tors. eta vs tors. theta energy: -143.190 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: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1462.296422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.296422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.140743 (E_RNA) where: Base-Base interactions energy: -1011.323 where: short stacking energy: -415.244 Base-Backbone interact. energy: -0.585 local terms energy: -451.233022 where: bonds (distance) C4'-P energy: -72.818 bonds (distance) P-C4' energy: -85.866 flat angles C4'-P-C4' energy: -96.371 flat angles P-C4'-P energy: -60.723 tors. eta vs tors. theta energy: -135.455 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: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1461.328364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.328364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.823124 (E_RNA) where: Base-Base interactions energy: -1021.253 where: short stacking energy: -414.774 Base-Backbone interact. energy: -0.266 local terms energy: -450.304580 where: bonds (distance) C4'-P energy: -85.252 bonds (distance) P-C4' energy: -78.237 flat angles C4'-P-C4' energy: -94.388 flat angles P-C4'-P energy: -47.262 tors. eta vs tors. theta energy: -145.166 Dist. restrs. and SS energy: 10.495 (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: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1369.788513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.788513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.191691 (E_RNA) where: Base-Base interactions energy: -934.559 where: short stacking energy: -386.041 Base-Backbone interact. energy: -2.976 local terms energy: -437.656062 where: bonds (distance) C4'-P energy: -79.983 bonds (distance) P-C4' energy: -87.554 flat angles C4'-P-C4' energy: -95.720 flat angles P-C4'-P energy: -49.784 tors. eta vs tors. theta energy: -124.614 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: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1188.519678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.519678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.577435 (E_RNA) where: Base-Base interactions energy: -781.726 where: short stacking energy: -345.831 Base-Backbone interact. energy: -1.197 local terms energy: -406.655020 where: bonds (distance) C4'-P energy: -75.775 bonds (distance) P-C4' energy: -80.220 flat angles C4'-P-C4' energy: -93.868 flat angles P-C4'-P energy: -59.739 tors. eta vs tors. theta energy: -97.052 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: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1053.114232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.114232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.908325 (E_RNA) where: Base-Base interactions energy: -685.097 where: short stacking energy: -292.404 Base-Backbone interact. energy: -1.354 local terms energy: -369.456764 where: bonds (distance) C4'-P energy: -80.776 bonds (distance) P-C4' energy: -81.283 flat angles C4'-P-C4' energy: -83.632 flat angles P-C4'-P energy: -43.243 tors. eta vs tors. theta energy: -80.522 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1017.121010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.121010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.959284 (E_RNA) where: Base-Base interactions energy: -643.455 where: short stacking energy: -286.827 Base-Backbone interact. energy: 0.379 local terms energy: -378.882955 where: bonds (distance) C4'-P energy: -69.914 bonds (distance) P-C4' energy: -79.793 flat angles C4'-P-C4' energy: -90.221 flat angles P-C4'-P energy: -59.748 tors. eta vs tors. theta energy: -79.207 Dist. restrs. and SS energy: 4.838 (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: 426 Temperature: 1.250000 Total energy: -962.438505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.438505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.405328 (E_RNA) where: Base-Base interactions energy: -621.171 where: short stacking energy: -272.352 Base-Backbone interact. energy: 1.026 local terms energy: -345.260278 where: bonds (distance) C4'-P energy: -66.628 bonds (distance) P-C4' energy: -75.994 flat angles C4'-P-C4' energy: -80.705 flat angles P-C4'-P energy: -56.853 tors. eta vs tors. theta energy: -65.080 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -938.219998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.219998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.903660 (E_RNA) where: Base-Base interactions energy: -625.206 where: short stacking energy: -271.056 Base-Backbone interact. energy: -2.281 local terms energy: -317.417095 where: bonds (distance) C4'-P energy: -65.041 bonds (distance) P-C4' energy: -69.104 flat angles C4'-P-C4' energy: -76.937 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -72.343 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -899.867026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.867026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.143663 (E_RNA) where: Base-Base interactions energy: -579.789 where: short stacking energy: -259.794 Base-Backbone interact. energy: -1.280 local terms energy: -320.075110 where: bonds (distance) C4'-P energy: -69.545 bonds (distance) P-C4' energy: -74.943 flat angles C4'-P-C4' energy: -72.642 flat angles P-C4'-P energy: -46.223 tors. eta vs tors. theta energy: -56.721 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: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1545.615641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.615641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.084565 (E_RNA) where: Base-Base interactions energy: -1079.095 where: short stacking energy: -450.366 Base-Backbone interact. energy: -0.102 local terms energy: -469.887746 where: bonds (distance) C4'-P energy: -85.212 bonds (distance) P-C4' energy: -77.171 flat angles C4'-P-C4' energy: -102.438 flat angles P-C4'-P energy: -64.988 tors. eta vs tors. theta energy: -140.079 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: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1495.932612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.932612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.507700 (E_RNA) where: Base-Base interactions energy: -1029.932 where: short stacking energy: -418.244 Base-Backbone interact. energy: -0.913 local terms energy: -474.662631 where: bonds (distance) C4'-P energy: -80.616 bonds (distance) P-C4' energy: -86.943 flat angles C4'-P-C4' energy: -96.162 flat angles P-C4'-P energy: -72.428 tors. eta vs tors. theta energy: -138.514 Dist. restrs. and SS energy: 9.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1454.733772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.733772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.500244 (E_RNA) where: Base-Base interactions energy: -998.988 where: short stacking energy: -419.015 Base-Backbone interact. energy: -2.931 local terms energy: -453.580755 where: bonds (distance) C4'-P energy: -77.814 bonds (distance) P-C4' energy: -87.223 flat angles C4'-P-C4' energy: -98.379 flat angles P-C4'-P energy: -58.893 tors. eta vs tors. theta energy: -131.271 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: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1367.358757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.358757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.779295 (E_RNA) where: Base-Base interactions energy: -934.875 where: short stacking energy: -414.144 Base-Backbone interact. energy: -0.604 local terms energy: -436.300086 where: bonds (distance) C4'-P energy: -82.986 bonds (distance) P-C4' energy: -79.517 flat angles C4'-P-C4' energy: -92.502 flat angles P-C4'-P energy: -49.409 tors. eta vs tors. theta energy: -131.887 Dist. restrs. and SS energy: 4.421 (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: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1142.347864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.347864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.031765 (E_RNA) where: Base-Base interactions energy: -765.070 where: short stacking energy: -340.440 Base-Backbone interact. energy: -0.250 local terms energy: -377.711296 where: bonds (distance) C4'-P energy: -60.496 bonds (distance) P-C4' energy: -80.239 flat angles C4'-P-C4' energy: -90.851 flat angles P-C4'-P energy: -58.638 tors. eta vs tors. theta energy: -87.487 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: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1079.361173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.361173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.981968 (E_RNA) where: Base-Base interactions energy: -712.303 where: short stacking energy: -313.854 Base-Backbone interact. energy: -1.852 local terms energy: -366.826989 where: bonds (distance) C4'-P energy: -63.896 bonds (distance) P-C4' energy: -90.806 flat angles C4'-P-C4' energy: -75.752 flat angles P-C4'-P energy: -51.080 tors. eta vs tors. theta energy: -85.294 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1027.010428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.010428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.330197 (E_RNA) where: Base-Base interactions energy: -683.335 where: short stacking energy: -299.902 Base-Backbone interact. energy: -0.095 local terms energy: -348.900920 where: bonds (distance) C4'-P energy: -70.285 bonds (distance) P-C4' energy: -74.162 flat angles C4'-P-C4' energy: -85.139 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -80.187 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -944.156453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.156453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.894780 (E_RNA) where: Base-Base interactions energy: -606.926 where: short stacking energy: -259.651 Base-Backbone interact. energy: -1.781 local terms energy: -340.187668 where: bonds (distance) C4'-P energy: -70.760 bonds (distance) P-C4' energy: -71.948 flat angles C4'-P-C4' energy: -80.705 flat angles P-C4'-P energy: -54.061 tors. eta vs tors. theta energy: -62.713 Dist. restrs. and SS energy: 4.738 (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: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -942.571609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.571609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.623386 (E_RNA) where: Base-Base interactions energy: -597.431 where: short stacking energy: -264.395 Base-Backbone interact. energy: 1.262 local terms energy: -349.454434 where: bonds (distance) C4'-P energy: -70.923 bonds (distance) P-C4' energy: -80.260 flat angles C4'-P-C4' energy: -81.043 flat angles P-C4'-P energy: -42.459 tors. eta vs tors. theta energy: -74.769 Dist. restrs. and SS energy: 3.052 (S_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: 427 Temperature: 1.350000 Total energy: -895.987450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.987450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.752586 (E_RNA) where: Base-Base interactions energy: -580.479 where: short stacking energy: -248.563 Base-Backbone interact. energy: -1.072 local terms energy: -319.201619 where: bonds (distance) C4'-P energy: -63.593 bonds (distance) P-C4' energy: -79.972 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -59.166 tors. eta vs tors. theta energy: -58.356 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1559.312645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.312645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.954559 (E_RNA) where: Base-Base interactions energy: -1095.440 where: short stacking energy: -456.109 Base-Backbone interact. energy: -2.678 local terms energy: -464.836555 where: bonds (distance) C4'-P energy: -78.760 bonds (distance) P-C4' energy: -79.878 flat angles C4'-P-C4' energy: -98.681 flat angles P-C4'-P energy: -63.826 tors. eta vs tors. theta energy: -143.692 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1512.317227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.317227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.921891 (E_RNA) where: Base-Base interactions energy: -1034.702 where: short stacking energy: -455.140 Base-Backbone interact. energy: -0.490 local terms energy: -486.730649 where: bonds (distance) C4'-P energy: -85.113 bonds (distance) P-C4' energy: -88.732 flat angles C4'-P-C4' energy: -97.712 flat angles P-C4'-P energy: -74.570 tors. eta vs tors. theta energy: -140.604 Dist. restrs. and SS energy: 9.605 (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: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1441.943865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.943865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.793539 (E_RNA) where: Base-Base interactions energy: -993.824 where: short stacking energy: -427.936 Base-Backbone interact. energy: 0.174 local terms energy: -449.143582 where: bonds (distance) C4'-P energy: -89.403 bonds (distance) P-C4' energy: -73.029 flat angles C4'-P-C4' energy: -87.541 flat angles P-C4'-P energy: -73.983 tors. eta vs tors. theta energy: -125.188 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1367.360547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.360547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.353322 (E_RNA) where: Base-Base interactions energy: -939.835 where: short stacking energy: -404.634 Base-Backbone interact. energy: 1.401 local terms energy: -434.919419 where: bonds (distance) C4'-P energy: -88.822 bonds (distance) P-C4' energy: -65.922 flat angles C4'-P-C4' energy: -92.204 flat angles P-C4'-P energy: -61.599 tors. eta vs tors. theta energy: -126.372 Dist. restrs. and SS energy: 5.993 (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: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1256.434945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.434945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.720306 (E_RNA) where: Base-Base interactions energy: -849.134 where: short stacking energy: -350.214 Base-Backbone interact. energy: -2.355 local terms energy: -405.231694 where: bonds (distance) C4'-P energy: -82.675 bonds (distance) P-C4' energy: -78.367 flat angles C4'-P-C4' energy: -91.040 flat angles P-C4'-P energy: -59.272 tors. eta vs tors. theta energy: -93.878 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: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1048.540845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.540845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.415985 (E_RNA) where: Base-Base interactions energy: -694.060 where: short stacking energy: -328.555 Base-Backbone interact. energy: 1.629 local terms energy: -358.984913 where: bonds (distance) C4'-P energy: -71.110 bonds (distance) P-C4' energy: -70.036 flat angles C4'-P-C4' energy: -78.357 flat angles P-C4'-P energy: -48.887 tors. eta vs tors. theta energy: -90.595 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1022.776282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.776282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.898067 (E_RNA) where: Base-Base interactions energy: -659.711 where: short stacking energy: -294.376 Base-Backbone interact. energy: -1.283 local terms energy: -362.904412 where: bonds (distance) C4'-P energy: -73.620 bonds (distance) P-C4' energy: -61.242 flat angles C4'-P-C4' energy: -86.454 flat angles P-C4'-P energy: -52.688 tors. eta vs tors. theta energy: -88.900 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: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -945.828075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.828075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.463455 (E_RNA) where: Base-Base interactions energy: -621.588 where: short stacking energy: -271.080 Base-Backbone interact. energy: -2.106 local terms energy: -327.768903 where: bonds (distance) C4'-P energy: -63.125 bonds (distance) P-C4' energy: -66.963 flat angles C4'-P-C4' energy: -78.608 flat angles P-C4'-P energy: -45.798 tors. eta vs tors. theta energy: -73.275 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -944.411362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.411362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.868614 (E_RNA) where: Base-Base interactions energy: -618.364 where: short stacking energy: -266.763 Base-Backbone interact. energy: -1.939 local terms energy: -326.565408 where: bonds (distance) C4'-P energy: -68.957 bonds (distance) P-C4' energy: -70.489 flat angles C4'-P-C4' energy: -77.937 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -68.098 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -895.005914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.005914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.276611 (E_RNA) where: Base-Base interactions energy: -563.400 where: short stacking energy: -254.422 Base-Backbone interact. energy: -1.325 local terms energy: -332.551067 where: bonds (distance) C4'-P energy: -77.700 bonds (distance) P-C4' energy: -74.259 flat angles C4'-P-C4' energy: -72.250 flat angles P-C4'-P energy: -44.532 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: 2.271 (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: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1558.823528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.823528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.666497 (E_RNA) where: Base-Base interactions energy: -1085.653 where: short stacking energy: -454.251 Base-Backbone interact. energy: -0.437 local terms energy: -479.576248 where: bonds (distance) C4'-P energy: -84.133 bonds (distance) P-C4' energy: -81.345 flat angles C4'-P-C4' energy: -104.041 flat angles P-C4'-P energy: -65.699 tors. eta vs tors. theta energy: -144.359 Dist. restrs. and SS energy: 6.843 (S_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: 429 Temperature: 0.950000 Total energy: -1505.882037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.882037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.924815 (E_RNA) where: Base-Base interactions energy: -1032.268 where: short stacking energy: -431.961 Base-Backbone interact. energy: -1.759 local terms energy: -481.898415 where: bonds (distance) C4'-P energy: -89.513 bonds (distance) P-C4' energy: -88.715 flat angles C4'-P-C4' energy: -95.665 flat angles P-C4'-P energy: -68.472 tors. eta vs tors. theta energy: -139.534 Dist. restrs. and SS energy: 10.043 (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: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1418.336878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.336878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.825340 (E_RNA) where: Base-Base interactions energy: -982.802 where: short stacking energy: -392.199 Base-Backbone interact. energy: -2.507 local terms energy: -433.516184 where: bonds (distance) C4'-P energy: -79.893 bonds (distance) P-C4' energy: -81.299 flat angles C4'-P-C4' energy: -85.165 flat angles P-C4'-P energy: -59.548 tors. eta vs tors. theta energy: -127.613 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: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1371.214279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.214279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.630553 (E_RNA) where: Base-Base interactions energy: -960.238 where: short stacking energy: -393.975 Base-Backbone interact. energy: -0.730 local terms energy: -415.661797 where: bonds (distance) C4'-P energy: -55.567 bonds (distance) P-C4' energy: -85.705 flat angles C4'-P-C4' energy: -82.928 flat angles P-C4'-P energy: -63.545 tors. eta vs tors. theta energy: -127.918 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1238.260285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.260285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.708877 (E_RNA) where: Base-Base interactions energy: -823.000 where: short stacking energy: -359.416 Base-Backbone interact. energy: -2.173 local terms energy: -413.536683 where: bonds (distance) C4'-P energy: -75.385 bonds (distance) P-C4' energy: -82.202 flat angles C4'-P-C4' energy: -93.085 flat angles P-C4'-P energy: -57.133 tors. eta vs tors. theta energy: -105.731 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: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1043.081877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.081877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.810705 (E_RNA) where: Base-Base interactions energy: -693.805 where: short stacking energy: -322.856 Base-Backbone interact. energy: -3.164 local terms energy: -349.841568 where: bonds (distance) C4'-P energy: -60.486 bonds (distance) P-C4' energy: -70.315 flat angles C4'-P-C4' energy: -74.756 flat angles P-C4'-P energy: -54.997 tors. eta vs tors. theta energy: -89.287 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1042.423524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.423524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.009989 (E_RNA) where: Base-Base interactions energy: -675.573 where: short stacking energy: -319.482 Base-Backbone interact. energy: -0.014 local terms energy: -370.422557 where: bonds (distance) C4'-P energy: -87.185 bonds (distance) P-C4' energy: -78.640 flat angles C4'-P-C4' energy: -78.766 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -86.094 Dist. restrs. and SS energy: 3.586 (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: 429 Temperature: 1.250000 Total energy: -980.206831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.206831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.377365 (E_RNA) where: Base-Base interactions energy: -631.852 where: short stacking energy: -273.694 Base-Backbone interact. energy: -1.385 local terms energy: -349.139853 where: bonds (distance) C4'-P energy: -70.018 bonds (distance) P-C4' energy: -81.695 flat angles C4'-P-C4' energy: -73.619 flat angles P-C4'-P energy: -51.765 tors. eta vs tors. theta energy: -72.044 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -940.155086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.155086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.324608 (E_RNA) where: Base-Base interactions energy: -594.405 where: short stacking energy: -264.145 Base-Backbone interact. energy: 1.527 local terms energy: -351.446251 where: bonds (distance) C4'-P energy: -75.941 bonds (distance) P-C4' energy: -69.605 flat angles C4'-P-C4' energy: -83.448 flat angles P-C4'-P energy: -52.796 tors. eta vs tors. theta energy: -69.656 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -898.232585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.232585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.161879 (E_RNA) where: Base-Base interactions energy: -580.792 where: short stacking energy: -241.916 Base-Backbone interact. energy: -3.107 local terms energy: -316.262763 where: bonds (distance) C4'-P energy: -66.409 bonds (distance) P-C4' energy: -66.193 flat angles C4'-P-C4' energy: -65.997 flat angles P-C4'-P energy: -51.783 tors. eta vs tors. theta energy: -65.880 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1526.728146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.728146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.936077 (E_RNA) where: Base-Base interactions energy: -1052.736 where: short stacking energy: -452.061 Base-Backbone interact. energy: 0.105 local terms energy: -483.305481 where: bonds (distance) C4'-P energy: -85.356 bonds (distance) P-C4' energy: -87.982 flat angles C4'-P-C4' energy: -102.037 flat angles P-C4'-P energy: -71.270 tors. eta vs tors. theta energy: -136.661 Dist. restrs. and SS energy: 9.208 (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: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1528.158242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.158242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.445718 (E_RNA) where: Base-Base interactions energy: -1048.935 where: short stacking energy: -450.358 Base-Backbone interact. energy: -0.983 local terms energy: -481.527813 where: bonds (distance) C4'-P energy: -84.000 bonds (distance) P-C4' energy: -84.526 flat angles C4'-P-C4' energy: -101.182 flat angles P-C4'-P energy: -69.190 tors. eta vs tors. theta energy: -142.629 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1385.981600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.981600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.326084 (E_RNA) where: Base-Base interactions energy: -935.648 where: short stacking energy: -394.977 Base-Backbone interact. energy: -1.390 local terms energy: -455.288630 where: bonds (distance) C4'-P energy: -86.275 bonds (distance) P-C4' energy: -82.304 flat angles C4'-P-C4' energy: -90.621 flat angles P-C4'-P energy: -69.338 tors. eta vs tors. theta energy: -126.751 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1391.883575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.883575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.071092 (E_RNA) where: Base-Base interactions energy: -959.230 where: short stacking energy: -392.303 Base-Backbone interact. energy: -5.657 local terms energy: -428.183986 where: bonds (distance) C4'-P energy: -83.808 bonds (distance) P-C4' energy: -71.606 flat angles C4'-P-C4' energy: -94.007 flat angles P-C4'-P energy: -52.887 tors. eta vs tors. theta energy: -125.876 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: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1234.526547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.526547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.151960 (E_RNA) where: Base-Base interactions energy: -855.099 where: short stacking energy: -351.569 Base-Backbone interact. energy: 4.762 local terms energy: -384.815179 where: bonds (distance) C4'-P energy: -67.066 bonds (distance) P-C4' energy: -76.640 flat angles C4'-P-C4' energy: -84.569 flat angles P-C4'-P energy: -58.554 tors. eta vs tors. theta energy: -97.986 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1051.591856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.591856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.600612 (E_RNA) where: Base-Base interactions energy: -670.116 where: short stacking energy: -326.148 Base-Backbone interact. energy: -1.857 local terms energy: -382.627522 where: bonds (distance) C4'-P energy: -64.177 bonds (distance) P-C4' energy: -81.096 flat angles C4'-P-C4' energy: -78.470 flat angles P-C4'-P energy: -66.829 tors. eta vs tors. theta energy: -92.055 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1004.988585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.988585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.829340 (E_RNA) where: Base-Base interactions energy: -640.155 where: short stacking energy: -290.289 Base-Backbone interact. energy: -2.788 local terms energy: -364.886071 where: bonds (distance) C4'-P energy: -76.636 bonds (distance) P-C4' energy: -80.376 flat angles C4'-P-C4' energy: -80.808 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -81.278 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: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -962.875616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.875616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.959919 (E_RNA) where: Base-Base interactions energy: -625.825 where: short stacking energy: -275.592 Base-Backbone interact. energy: -0.960 local terms energy: -337.174910 where: bonds (distance) C4'-P energy: -68.090 bonds (distance) P-C4' energy: -73.002 flat angles C4'-P-C4' energy: -67.658 flat angles P-C4'-P energy: -53.874 tors. eta vs tors. theta energy: -74.551 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: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -920.060952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.060952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.735648 (E_RNA) where: Base-Base interactions energy: -596.070 where: short stacking energy: -268.830 Base-Backbone interact. energy: -1.133 local terms energy: -329.533448 where: bonds (distance) C4'-P energy: -73.401 bonds (distance) P-C4' energy: -68.915 flat angles C4'-P-C4' energy: -80.280 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -65.121 Dist. restrs. and SS energy: 6.675 (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: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -887.317763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.317763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.747130 (E_RNA) where: Base-Base interactions energy: -574.073 where: short stacking energy: -253.251 Base-Backbone interact. energy: -1.231 local terms energy: -318.443508 where: bonds (distance) C4'-P energy: -60.634 bonds (distance) P-C4' energy: -75.604 flat angles C4'-P-C4' energy: -68.889 flat angles P-C4'-P energy: -52.095 tors. eta vs tors. theta energy: -61.222 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1518.751868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.751868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.901745 (E_RNA) where: Base-Base interactions energy: -1049.922 where: short stacking energy: -455.269 Base-Backbone interact. energy: -0.015 local terms energy: -478.964735 where: bonds (distance) C4'-P energy: -77.258 bonds (distance) P-C4' energy: -82.936 flat angles C4'-P-C4' energy: -95.786 flat angles P-C4'-P energy: -74.447 tors. eta vs tors. theta energy: -148.538 Dist. restrs. and SS energy: 10.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1514.926220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.926220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.458029 (E_RNA) where: Base-Base interactions energy: -1038.296 where: short stacking energy: -452.788 Base-Backbone interact. energy: -1.476 local terms energy: -479.686253 where: bonds (distance) C4'-P energy: -85.608 bonds (distance) P-C4' energy: -84.312 flat angles C4'-P-C4' energy: -100.102 flat angles P-C4'-P energy: -61.793 tors. eta vs tors. theta energy: -147.871 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: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1440.336920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.336920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.570458 (E_RNA) where: Base-Base interactions energy: -987.293 where: short stacking energy: -407.045 Base-Backbone interact. energy: -0.918 local terms energy: -458.359872 where: bonds (distance) C4'-P energy: -89.568 bonds (distance) P-C4' energy: -78.890 flat angles C4'-P-C4' energy: -96.511 flat angles P-C4'-P energy: -63.824 tors. eta vs tors. theta energy: -129.566 Dist. restrs. and SS energy: 6.234 (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: 431 Temperature: 1.050000 Total energy: -1396.784115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.784115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.776017 (E_RNA) where: Base-Base interactions energy: -959.766 where: short stacking energy: -414.879 Base-Backbone interact. energy: -1.917 local terms energy: -436.093194 where: bonds (distance) C4'-P energy: -77.039 bonds (distance) P-C4' energy: -76.216 flat angles C4'-P-C4' energy: -93.397 flat angles P-C4'-P energy: -63.586 tors. eta vs tors. theta energy: -125.855 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: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1215.999984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.999984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.389726 (E_RNA) where: Base-Base interactions energy: -822.270 where: short stacking energy: -344.542 Base-Backbone interact. energy: -0.800 local terms energy: -394.319735 where: bonds (distance) C4'-P energy: -80.262 bonds (distance) P-C4' energy: -70.816 flat angles C4'-P-C4' energy: -81.794 flat angles P-C4'-P energy: -55.292 tors. eta vs tors. theta energy: -106.156 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1017.980169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.980169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.896566 (E_RNA) where: Base-Base interactions energy: -661.065 where: short stacking energy: -283.088 Base-Backbone interact. energy: -1.871 local terms energy: -357.960288 where: bonds (distance) C4'-P energy: -67.793 bonds (distance) P-C4' energy: -78.730 flat angles C4'-P-C4' energy: -78.533 flat angles P-C4'-P energy: -50.550 tors. eta vs tors. theta energy: -82.355 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -979.239978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.239978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.457092 (E_RNA) where: Base-Base interactions energy: -645.082 where: short stacking energy: -297.604 Base-Backbone interact. energy: -1.148 local terms energy: -334.226672 where: bonds (distance) C4'-P energy: -76.900 bonds (distance) P-C4' energy: -70.923 flat angles C4'-P-C4' energy: -70.867 flat angles P-C4'-P energy: -46.640 tors. eta vs tors. theta energy: -68.896 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: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -933.630185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.630185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.931744 (E_RNA) where: Base-Base interactions energy: -600.980 where: short stacking energy: -260.600 Base-Backbone interact. energy: -1.931 local terms energy: -332.020820 where: bonds (distance) C4'-P energy: -82.736 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -81.516 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -63.866 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: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -928.057843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.057843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.823000 (E_RNA) where: Base-Base interactions energy: -597.714 where: short stacking energy: -248.283 Base-Backbone interact. energy: 3.300 local terms energy: -335.409012 where: bonds (distance) C4'-P energy: -70.661 bonds (distance) P-C4' energy: -76.302 flat angles C4'-P-C4' energy: -72.357 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -76.295 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -850.310377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.310377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.494472 (E_RNA) where: Base-Base interactions energy: -551.286 where: short stacking energy: -214.405 Base-Backbone interact. energy: -2.022 local terms energy: -302.186023 where: bonds (distance) C4'-P energy: -59.448 bonds (distance) P-C4' energy: -86.159 flat angles C4'-P-C4' energy: -68.423 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 5.184 (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: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1536.998584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.998584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.538099 (E_RNA) where: Base-Base interactions energy: -1056.374 where: short stacking energy: -445.400 Base-Backbone interact. energy: -0.332 local terms energy: -488.832153 where: bonds (distance) C4'-P energy: -87.302 bonds (distance) P-C4' energy: -90.786 flat angles C4'-P-C4' energy: -104.201 flat angles P-C4'-P energy: -66.731 tors. eta vs tors. theta energy: -139.813 Dist. restrs. and SS energy: 8.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1509.871174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.871174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.608675 (E_RNA) where: Base-Base interactions energy: -1030.120 where: short stacking energy: -444.059 Base-Backbone interact. energy: -2.130 local terms energy: -481.358000 where: bonds (distance) C4'-P energy: -83.925 bonds (distance) P-C4' energy: -86.797 flat angles C4'-P-C4' energy: -101.187 flat angles P-C4'-P energy: -62.754 tors. eta vs tors. theta energy: -146.695 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1423.792400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.792400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.979063 (E_RNA) where: Base-Base interactions energy: -1000.597 where: short stacking energy: -390.598 Base-Backbone interact. energy: -1.664 local terms energy: -422.717901 where: bonds (distance) C4'-P energy: -76.039 bonds (distance) P-C4' energy: -85.274 flat angles C4'-P-C4' energy: -88.576 flat angles P-C4'-P energy: -55.428 tors. eta vs tors. theta energy: -117.401 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: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1384.934331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.934331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.041028 (E_RNA) where: Base-Base interactions energy: -929.353 where: short stacking energy: -405.240 Base-Backbone interact. energy: -1.230 local terms energy: -459.458590 where: bonds (distance) C4'-P energy: -87.122 bonds (distance) P-C4' energy: -83.265 flat angles C4'-P-C4' energy: -91.746 flat angles P-C4'-P energy: -64.024 tors. eta vs tors. theta energy: -133.302 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1242.302414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.302414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.620073 (E_RNA) where: Base-Base interactions energy: -860.557 where: short stacking energy: -372.664 Base-Backbone interact. energy: 2.712 local terms energy: -387.774993 where: bonds (distance) C4'-P energy: -76.256 bonds (distance) P-C4' energy: -65.365 flat angles C4'-P-C4' energy: -84.169 flat angles P-C4'-P energy: -60.972 tors. eta vs tors. theta energy: -101.013 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1071.532859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.532859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.906559 (E_RNA) where: Base-Base interactions energy: -704.455 where: short stacking energy: -313.943 Base-Backbone interact. energy: -0.180 local terms energy: -372.271842 where: bonds (distance) C4'-P energy: -77.625 bonds (distance) P-C4' energy: -80.534 flat angles C4'-P-C4' energy: -74.866 flat angles P-C4'-P energy: -53.789 tors. eta vs tors. theta energy: -85.458 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1007.726925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.726925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.069327 (E_RNA) where: Base-Base interactions energy: -669.852 where: short stacking energy: -283.735 Base-Backbone interact. energy: -2.996 local terms energy: -335.221241 where: bonds (distance) C4'-P energy: -65.765 bonds (distance) P-C4' energy: -74.576 flat angles C4'-P-C4' energy: -71.381 flat angles P-C4'-P energy: -45.782 tors. eta vs tors. theta energy: -77.717 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: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -985.911580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.911580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.262722 (E_RNA) where: Base-Base interactions energy: -652.268 where: short stacking energy: -282.975 Base-Backbone interact. energy: 0.389 local terms energy: -336.383839 where: bonds (distance) C4'-P energy: -83.024 bonds (distance) P-C4' energy: -66.464 flat angles C4'-P-C4' energy: -62.566 flat angles P-C4'-P energy: -50.042 tors. eta vs tors. theta energy: -74.288 Dist. restrs. and SS energy: 2.351 (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: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -908.989094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.989094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.031567 (E_RNA) where: Base-Base interactions energy: -627.427 where: short stacking energy: -283.622 Base-Backbone interact. energy: 2.954 local terms energy: -288.558675 where: bonds (distance) C4'-P energy: -62.383 bonds (distance) P-C4' energy: -68.923 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -44.264 tors. eta vs tors. theta energy: -59.518 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -896.866916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.866916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.435053 (E_RNA) where: Base-Base interactions energy: -569.492 where: short stacking energy: -239.185 Base-Backbone interact. energy: 3.111 local terms energy: -336.054386 where: bonds (distance) C4'-P energy: -65.554 bonds (distance) P-C4' energy: -76.879 flat angles C4'-P-C4' energy: -80.306 flat angles P-C4'-P energy: -51.128 tors. eta vs tors. theta energy: -62.188 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1533.194899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.194899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.987964 (E_RNA) where: Base-Base interactions energy: -1072.127 where: short stacking energy: -435.542 Base-Backbone interact. energy: -1.213 local terms energy: -468.647947 where: bonds (distance) C4'-P energy: -82.794 bonds (distance) P-C4' energy: -84.425 flat angles C4'-P-C4' energy: -101.549 flat angles P-C4'-P energy: -62.619 tors. eta vs tors. theta energy: -137.262 Dist. restrs. and SS energy: 8.793 (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: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1527.696277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.696277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.814777 (E_RNA) where: Base-Base interactions energy: -1069.521 where: short stacking energy: -449.775 Base-Backbone interact. energy: -0.486 local terms energy: -462.807747 where: bonds (distance) C4'-P energy: -76.008 bonds (distance) P-C4' energy: -87.338 flat angles C4'-P-C4' energy: -100.178 flat angles P-C4'-P energy: -57.518 tors. eta vs tors. theta energy: -141.767 Dist. restrs. and SS energy: 5.119 (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: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1435.717480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.717480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.870136 (E_RNA) where: Base-Base interactions energy: -968.753 where: short stacking energy: -387.282 Base-Backbone interact. energy: -5.439 local terms energy: -462.679003 where: bonds (distance) C4'-P energy: -101.402 bonds (distance) P-C4' energy: -83.332 flat angles C4'-P-C4' energy: -96.638 flat angles P-C4'-P energy: -59.972 tors. eta vs tors. theta energy: -121.335 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1393.504955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.504955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.210920 (E_RNA) where: Base-Base interactions energy: -966.762 where: short stacking energy: -413.033 Base-Backbone interact. energy: -1.911 local terms energy: -429.537322 where: bonds (distance) C4'-P energy: -75.682 bonds (distance) P-C4' energy: -74.018 flat angles C4'-P-C4' energy: -90.580 flat angles P-C4'-P energy: -55.665 tors. eta vs tors. theta energy: -133.592 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1233.961608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.961608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.901092 (E_RNA) where: Base-Base interactions energy: -839.880 where: short stacking energy: -353.478 Base-Backbone interact. energy: -2.394 local terms energy: -393.626522 where: bonds (distance) C4'-P energy: -61.477 bonds (distance) P-C4' energy: -74.932 flat angles C4'-P-C4' energy: -94.710 flat angles P-C4'-P energy: -58.486 tors. eta vs tors. theta energy: -104.022 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1080.282474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.282474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.157679 (E_RNA) where: Base-Base interactions energy: -712.679 where: short stacking energy: -306.966 Base-Backbone interact. energy: 0.171 local terms energy: -373.649198 where: bonds (distance) C4'-P energy: -85.001 bonds (distance) P-C4' energy: -73.077 flat angles C4'-P-C4' energy: -73.415 flat angles P-C4'-P energy: -51.939 tors. eta vs tors. theta energy: -90.217 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: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1000.085500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.085500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.204748 (E_RNA) where: Base-Base interactions energy: -644.143 where: short stacking energy: -268.028 Base-Backbone interact. energy: 0.603 local terms energy: -358.664357 where: bonds (distance) C4'-P energy: -80.365 bonds (distance) P-C4' energy: -79.540 flat angles C4'-P-C4' energy: -80.704 flat angles P-C4'-P energy: -48.900 tors. eta vs tors. theta energy: -69.155 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: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -968.677364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.677364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.736587 (E_RNA) where: Base-Base interactions energy: -662.175 where: short stacking energy: -306.941 Base-Backbone interact. energy: 7.749 local terms energy: -316.310682 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -77.338 flat angles C4'-P-C4' energy: -76.628 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -84.186 Dist. restrs. and SS energy: 2.059 (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: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -923.786390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.786390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.562923 (E_RNA) where: Base-Base interactions energy: -602.014 where: short stacking energy: -272.756 Base-Backbone interact. energy: 3.192 local terms energy: -326.741424 where: bonds (distance) C4'-P energy: -64.859 bonds (distance) P-C4' energy: -70.624 flat angles C4'-P-C4' energy: -68.147 flat angles P-C4'-P energy: -56.002 tors. eta vs tors. theta energy: -67.109 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -892.846982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.846982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.276032 (E_RNA) where: Base-Base interactions energy: -600.495 where: short stacking energy: -249.204 Base-Backbone interact. energy: 0.505 local terms energy: -295.285947 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -64.433 flat angles C4'-P-C4' energy: -68.848 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -72.004 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: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1530.915025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.915025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.405327 (E_RNA) where: Base-Base interactions energy: -1069.639 where: short stacking energy: -431.739 Base-Backbone interact. energy: -1.145 local terms energy: -466.621871 where: bonds (distance) C4'-P energy: -80.174 bonds (distance) P-C4' energy: -86.530 flat angles C4'-P-C4' energy: -96.694 flat angles P-C4'-P energy: -67.210 tors. eta vs tors. theta energy: -136.014 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1523.658582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.658582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.126838 (E_RNA) where: Base-Base interactions energy: -1061.091 where: short stacking energy: -439.336 Base-Backbone interact. energy: -2.856 local terms energy: -464.180149 where: bonds (distance) C4'-P energy: -84.384 bonds (distance) P-C4' energy: -76.629 flat angles C4'-P-C4' energy: -95.282 flat angles P-C4'-P energy: -59.119 tors. eta vs tors. theta energy: -148.767 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1418.033920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.033920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.769984 (E_RNA) where: Base-Base interactions energy: -980.833 where: short stacking energy: -397.527 Base-Backbone interact. energy: -2.006 local terms energy: -438.930706 where: bonds (distance) C4'-P energy: -87.765 bonds (distance) P-C4' energy: -79.459 flat angles C4'-P-C4' energy: -86.408 flat angles P-C4'-P energy: -61.607 tors. eta vs tors. theta energy: -123.692 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1406.189816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.189816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.247205 (E_RNA) where: Base-Base interactions energy: -978.601 where: short stacking energy: -417.366 Base-Backbone interact. energy: -0.323 local terms energy: -432.323501 where: bonds (distance) C4'-P energy: -81.591 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -98.304 flat angles P-C4'-P energy: -60.243 tors. eta vs tors. theta energy: -132.034 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1205.284360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.284360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.061658 (E_RNA) where: Base-Base interactions energy: -798.570 where: short stacking energy: -378.128 Base-Backbone interact. energy: -0.966 local terms energy: -406.525889 where: bonds (distance) C4'-P energy: -78.547 bonds (distance) P-C4' energy: -75.648 flat angles C4'-P-C4' energy: -83.493 flat angles P-C4'-P energy: -64.235 tors. eta vs tors. theta energy: -104.603 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: 434 Temperature: 1.150000 Total energy: -1075.403732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.403732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.147315 (E_RNA) where: Base-Base interactions energy: -717.966 where: short stacking energy: -298.369 Base-Backbone interact. energy: -2.156 local terms energy: -358.025189 where: bonds (distance) C4'-P energy: -60.381 bonds (distance) P-C4' energy: -81.375 flat angles C4'-P-C4' energy: -81.042 flat angles P-C4'-P energy: -56.656 tors. eta vs tors. theta energy: -78.572 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1026.991273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.991273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.598356 (E_RNA) where: Base-Base interactions energy: -683.311 where: short stacking energy: -300.288 Base-Backbone interact. energy: 1.227 local terms energy: -345.514945 where: bonds (distance) C4'-P energy: -63.856 bonds (distance) P-C4' energy: -80.099 flat angles C4'-P-C4' energy: -72.073 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -80.210 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: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -930.570152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.570152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.004345 (E_RNA) where: Base-Base interactions energy: -613.407 where: short stacking energy: -271.596 Base-Backbone interact. energy: -2.031 local terms energy: -318.566376 where: bonds (distance) C4'-P energy: -66.053 bonds (distance) P-C4' energy: -74.495 flat angles C4'-P-C4' energy: -71.230 flat angles P-C4'-P energy: -55.088 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 3.434 (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: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -897.285440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.285440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.256378 (E_RNA) where: Base-Base interactions energy: -580.218 where: short stacking energy: -259.505 Base-Backbone interact. energy: 1.932 local terms energy: -321.970955 where: bonds (distance) C4'-P energy: -59.409 bonds (distance) P-C4' energy: -67.247 flat angles C4'-P-C4' energy: -84.687 flat angles P-C4'-P energy: -49.818 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: 2.971 (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: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -919.567100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.567100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.219398 (E_RNA) where: Base-Base interactions energy: -610.646 where: short stacking energy: -256.997 Base-Backbone interact. energy: -1.257 local terms energy: -314.316711 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -71.095 flat angles C4'-P-C4' energy: -78.990 flat angles P-C4'-P energy: -49.953 tors. eta vs tors. theta energy: -56.345 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1506.279503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.279503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.187811 (E_RNA) where: Base-Base interactions energy: -1063.345 where: short stacking energy: -436.740 Base-Backbone interact. energy: -2.672 local terms energy: -449.171106 where: bonds (distance) C4'-P energy: -67.693 bonds (distance) P-C4' energy: -91.610 flat angles C4'-P-C4' energy: -90.795 flat angles P-C4'-P energy: -67.102 tors. eta vs tors. theta energy: -131.971 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1508.073922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.073922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.376439 (E_RNA) where: Base-Base interactions energy: -1054.691 where: short stacking energy: -439.411 Base-Backbone interact. energy: 1.230 local terms energy: -457.915148 where: bonds (distance) C4'-P energy: -83.535 bonds (distance) P-C4' energy: -81.363 flat angles C4'-P-C4' energy: -88.305 flat angles P-C4'-P energy: -60.966 tors. eta vs tors. theta energy: -143.747 Dist. restrs. and SS energy: 3.303 (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: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1422.648956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.648956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.141892 (E_RNA) where: Base-Base interactions energy: -959.424 where: short stacking energy: -405.470 Base-Backbone interact. energy: -4.737 local terms energy: -458.981439 where: bonds (distance) C4'-P energy: -83.351 bonds (distance) P-C4' energy: -89.659 flat angles C4'-P-C4' energy: -100.117 flat angles P-C4'-P energy: -59.168 tors. eta vs tors. theta energy: -126.686 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: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1373.449142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.449142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.735662 (E_RNA) where: Base-Base interactions energy: -946.007 where: short stacking energy: -398.030 Base-Backbone interact. energy: -1.285 local terms energy: -430.442916 where: bonds (distance) C4'-P energy: -86.462 bonds (distance) P-C4' energy: -71.219 flat angles C4'-P-C4' energy: -93.352 flat angles P-C4'-P energy: -55.716 tors. eta vs tors. theta energy: -123.692 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1206.787019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.787019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.596841 (E_RNA) where: Base-Base interactions energy: -814.817 where: short stacking energy: -351.545 Base-Backbone interact. energy: -0.136 local terms energy: -392.643999 where: bonds (distance) C4'-P energy: -88.672 bonds (distance) P-C4' energy: -80.671 flat angles C4'-P-C4' energy: -69.298 flat angles P-C4'-P energy: -60.880 tors. eta vs tors. theta energy: -93.123 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: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1068.150255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.150255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.978723 (E_RNA) where: Base-Base interactions energy: -689.360 where: short stacking energy: -300.823 Base-Backbone interact. energy: -0.039 local terms energy: -381.578826 where: bonds (distance) C4'-P energy: -68.120 bonds (distance) P-C4' energy: -74.315 flat angles C4'-P-C4' energy: -84.938 flat angles P-C4'-P energy: -61.614 tors. eta vs tors. theta energy: -92.591 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: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1026.026521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.026521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.550868 (E_RNA) where: Base-Base interactions energy: -648.837 where: short stacking energy: -280.942 Base-Backbone interact. energy: 2.581 local terms energy: -380.295345 where: bonds (distance) C4'-P energy: -82.173 bonds (distance) P-C4' energy: -69.325 flat angles C4'-P-C4' energy: -85.567 flat angles P-C4'-P energy: -68.921 tors. eta vs tors. theta energy: -74.310 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -956.912200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.912200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.546836 (E_RNA) where: Base-Base interactions energy: -620.371 where: short stacking energy: -288.360 Base-Backbone interact. energy: 3.961 local terms energy: -344.137068 where: bonds (distance) C4'-P energy: -67.762 bonds (distance) P-C4' energy: -78.118 flat angles C4'-P-C4' energy: -75.105 flat angles P-C4'-P energy: -50.078 tors. eta vs tors. theta energy: -73.074 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -910.636522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.636522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.730785 (E_RNA) where: Base-Base interactions energy: -592.346 where: short stacking energy: -270.779 Base-Backbone interact. energy: 3.597 local terms energy: -326.982594 where: bonds (distance) C4'-P energy: -62.307 bonds (distance) P-C4' energy: -78.433 flat angles C4'-P-C4' energy: -74.159 flat angles P-C4'-P energy: -48.573 tors. eta vs tors. theta energy: -63.511 Dist. restrs. and SS energy: 5.094 (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: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -891.174142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.174142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.181263 (E_RNA) where: Base-Base interactions energy: -581.887 where: short stacking energy: -244.360 Base-Backbone interact. energy: -1.622 local terms energy: -317.672336 where: bonds (distance) C4'-P energy: -74.648 bonds (distance) P-C4' energy: -71.604 flat angles C4'-P-C4' energy: -67.144 flat angles P-C4'-P energy: -55.152 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 10.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1543.962417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.962417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.869923 (E_RNA) where: Base-Base interactions energy: -1069.608 where: short stacking energy: -447.378 Base-Backbone interact. energy: -0.350 local terms energy: -476.911638 where: bonds (distance) C4'-P energy: -90.750 bonds (distance) P-C4' energy: -85.571 flat angles C4'-P-C4' energy: -100.163 flat angles P-C4'-P energy: -62.338 tors. eta vs tors. theta energy: -138.090 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1505.854197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.854197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.080919 (E_RNA) where: Base-Base interactions energy: -1053.246 where: short stacking energy: -431.271 Base-Backbone interact. energy: -2.452 local terms energy: -460.382929 where: bonds (distance) C4'-P energy: -77.620 bonds (distance) P-C4' energy: -79.582 flat angles C4'-P-C4' energy: -97.802 flat angles P-C4'-P energy: -74.180 tors. eta vs tors. theta energy: -131.199 Dist. restrs. and SS energy: 10.227 (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: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1396.838263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.838263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.475957 (E_RNA) where: Base-Base interactions energy: -960.394 where: short stacking energy: -406.698 Base-Backbone interact. energy: -2.456 local terms energy: -434.626315 where: bonds (distance) C4'-P energy: -84.754 bonds (distance) P-C4' energy: -76.391 flat angles C4'-P-C4' energy: -92.633 flat angles P-C4'-P energy: -52.121 tors. eta vs tors. theta energy: -128.726 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: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1375.135282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.135282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.631500 (E_RNA) where: Base-Base interactions energy: -928.731 where: short stacking energy: -422.264 Base-Backbone interact. energy: -0.279 local terms energy: -451.621716 where: bonds (distance) C4'-P energy: -84.453 bonds (distance) P-C4' energy: -81.495 flat angles C4'-P-C4' energy: -97.689 flat angles P-C4'-P energy: -55.414 tors. eta vs tors. theta energy: -132.571 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1164.794486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.794486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.958478 (E_RNA) where: Base-Base interactions energy: -756.015 where: short stacking energy: -312.675 Base-Backbone interact. energy: -1.331 local terms energy: -408.612014 where: bonds (distance) C4'-P energy: -72.691 bonds (distance) P-C4' energy: -88.107 flat angles C4'-P-C4' energy: -87.073 flat angles P-C4'-P energy: -59.424 tors. eta vs tors. theta energy: -101.316 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1062.066839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.066839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.460420 (E_RNA) where: Base-Base interactions energy: -705.331 where: short stacking energy: -311.678 Base-Backbone interact. energy: -2.466 local terms energy: -355.663361 where: bonds (distance) C4'-P energy: -66.128 bonds (distance) P-C4' energy: -71.815 flat angles C4'-P-C4' energy: -86.446 flat angles P-C4'-P energy: -54.397 tors. eta vs tors. theta energy: -76.877 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: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -991.806281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.806281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.107017 (E_RNA) where: Base-Base interactions energy: -646.140 where: short stacking energy: -273.457 Base-Backbone interact. energy: -3.375 local terms energy: -346.592337 where: bonds (distance) C4'-P energy: -70.783 bonds (distance) P-C4' energy: -70.292 flat angles C4'-P-C4' energy: -73.055 flat angles P-C4'-P energy: -58.726 tors. eta vs tors. theta energy: -73.736 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: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -982.826982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.826982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.637906 (E_RNA) where: Base-Base interactions energy: -647.957 where: short stacking energy: -297.079 Base-Backbone interact. energy: -1.402 local terms energy: -335.278641 where: bonds (distance) C4'-P energy: -61.653 bonds (distance) P-C4' energy: -82.043 flat angles C4'-P-C4' energy: -67.129 flat angles P-C4'-P energy: -53.690 tors. eta vs tors. theta energy: -70.763 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -913.337164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.337164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.468333 (E_RNA) where: Base-Base interactions energy: -597.765 where: short stacking energy: -253.868 Base-Backbone interact. energy: 1.533 local terms energy: -320.236872 where: bonds (distance) C4'-P energy: -72.185 bonds (distance) P-C4' energy: -70.454 flat angles C4'-P-C4' energy: -61.484 flat angles P-C4'-P energy: -50.453 tors. eta vs tors. theta energy: -65.661 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -869.110811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.110811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.075960 (E_RNA) where: Base-Base interactions energy: -574.899 where: short stacking energy: -247.450 Base-Backbone interact. energy: 1.404 local terms energy: -298.580796 where: bonds (distance) C4'-P energy: -71.797 bonds (distance) P-C4' energy: -66.364 flat angles C4'-P-C4' energy: -70.670 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -55.165 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: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1556.317582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.317582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.386280 (E_RNA) where: Base-Base interactions energy: -1095.846 where: short stacking energy: -440.322 Base-Backbone interact. energy: -1.990 local terms energy: -461.549862 where: bonds (distance) C4'-P energy: -84.065 bonds (distance) P-C4' energy: -79.363 flat angles C4'-P-C4' energy: -105.630 flat angles P-C4'-P energy: -57.040 tors. eta vs tors. theta energy: -135.452 Dist. restrs. and SS energy: 3.069 (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: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1492.236143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.236143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.652435 (E_RNA) where: Base-Base interactions energy: -1034.940 where: short stacking energy: -442.706 Base-Backbone interact. energy: -0.743 local terms energy: -463.969874 where: bonds (distance) C4'-P energy: -82.171 bonds (distance) P-C4' energy: -92.397 flat angles C4'-P-C4' energy: -93.173 flat angles P-C4'-P energy: -64.606 tors. eta vs tors. theta energy: -131.623 Dist. restrs. and SS energy: 7.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1424.482443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.482443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.111423 (E_RNA) where: Base-Base interactions energy: -993.192 where: short stacking energy: -421.486 Base-Backbone interact. energy: -0.015 local terms energy: -431.904745 where: bonds (distance) C4'-P energy: -78.752 bonds (distance) P-C4' energy: -76.359 flat angles C4'-P-C4' energy: -83.767 flat angles P-C4'-P energy: -60.713 tors. eta vs tors. theta energy: -132.314 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1353.636125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.636125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.666197 (E_RNA) where: Base-Base interactions energy: -931.803 where: short stacking energy: -404.908 Base-Backbone interact. energy: -1.011 local terms energy: -426.851824 where: bonds (distance) C4'-P energy: -68.157 bonds (distance) P-C4' energy: -79.702 flat angles C4'-P-C4' energy: -94.852 flat angles P-C4'-P energy: -57.109 tors. eta vs tors. theta energy: -127.032 Dist. restrs. and SS energy: 6.030 (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: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1185.487875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.487875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.222729 (E_RNA) where: Base-Base interactions energy: -797.366 where: short stacking energy: -357.578 Base-Backbone interact. energy: 2.877 local terms energy: -391.733728 where: bonds (distance) C4'-P energy: -67.909 bonds (distance) P-C4' energy: -78.788 flat angles C4'-P-C4' energy: -91.669 flat angles P-C4'-P energy: -51.772 tors. eta vs tors. theta energy: -101.596 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: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1066.656121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.656121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.841753 (E_RNA) where: Base-Base interactions energy: -705.443 where: short stacking energy: -315.849 Base-Backbone interact. energy: 1.778 local terms energy: -365.176279 where: bonds (distance) C4'-P energy: -72.817 bonds (distance) P-C4' energy: -67.525 flat angles C4'-P-C4' energy: -81.013 flat angles P-C4'-P energy: -53.803 tors. eta vs tors. theta energy: -90.018 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1006.666568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.666568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.380151 (E_RNA) where: Base-Base interactions energy: -649.793 where: short stacking energy: -302.331 Base-Backbone interact. energy: 0.006 local terms energy: -358.593515 where: bonds (distance) C4'-P energy: -70.260 bonds (distance) P-C4' energy: -79.477 flat angles C4'-P-C4' energy: -71.791 flat angles P-C4'-P energy: -53.261 tors. eta vs tors. theta energy: -83.805 Dist. restrs. and SS energy: 1.714 (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: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -962.283886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.283886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.320976 (E_RNA) where: Base-Base interactions energy: -645.990 where: short stacking energy: -276.285 Base-Backbone interact. energy: -0.353 local terms energy: -317.978345 where: bonds (distance) C4'-P energy: -65.826 bonds (distance) P-C4' energy: -68.486 flat angles C4'-P-C4' energy: -62.068 flat angles P-C4'-P energy: -54.988 tors. eta vs tors. theta energy: -66.610 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: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -957.417505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.417505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.973164 (E_RNA) where: Base-Base interactions energy: -624.976 where: short stacking energy: -275.812 Base-Backbone interact. energy: -0.590 local terms energy: -333.407432 where: bonds (distance) C4'-P energy: -70.560 bonds (distance) P-C4' energy: -58.683 flat angles C4'-P-C4' energy: -87.062 flat angles P-C4'-P energy: -45.306 tors. eta vs tors. theta energy: -71.797 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -851.592996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.592996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.945851 (E_RNA) where: Base-Base interactions energy: -558.717 where: short stacking energy: -234.010 Base-Backbone interact. energy: -1.290 local terms energy: -297.939567 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -72.338 flat angles C4'-P-C4' energy: -67.788 flat angles P-C4'-P energy: -58.234 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1539.926742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.926742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.317413 (E_RNA) where: Base-Base interactions energy: -1050.387 where: short stacking energy: -444.326 Base-Backbone interact. energy: -2.782 local terms energy: -489.148710 where: bonds (distance) C4'-P energy: -96.400 bonds (distance) P-C4' energy: -90.859 flat angles C4'-P-C4' energy: -94.707 flat angles P-C4'-P energy: -64.915 tors. eta vs tors. theta energy: -142.266 Dist. restrs. and SS energy: 2.391 (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: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1488.310046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.310046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.339703 (E_RNA) where: Base-Base interactions energy: -1011.236 where: short stacking energy: -445.359 Base-Backbone interact. energy: -0.787 local terms energy: -480.316271 where: bonds (distance) C4'-P energy: -90.128 bonds (distance) P-C4' energy: -83.643 flat angles C4'-P-C4' energy: -96.676 flat angles P-C4'-P energy: -70.840 tors. eta vs tors. theta energy: -139.029 Dist. restrs. and SS energy: 4.030 (S_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: -1381.133856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.133856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.575634 (E_RNA) where: Base-Base interactions energy: -970.699 where: short stacking energy: -419.511 Base-Backbone interact. energy: 0.820 local terms energy: -416.696829 where: bonds (distance) C4'-P energy: -70.043 bonds (distance) P-C4' energy: -75.680 flat angles C4'-P-C4' energy: -84.776 flat angles P-C4'-P energy: -59.148 tors. eta vs tors. theta energy: -127.050 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1416.309201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.309201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.297220 (E_RNA) where: Base-Base interactions energy: -992.073 where: short stacking energy: -412.523 Base-Backbone interact. energy: -0.434 local terms energy: -424.789780 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -79.918 flat angles C4'-P-C4' energy: -92.926 flat angles P-C4'-P energy: -69.591 tors. eta vs tors. theta energy: -125.756 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: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1166.100190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.100190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.909856 (E_RNA) where: Base-Base interactions energy: -777.976 where: short stacking energy: -339.735 Base-Backbone interact. energy: -2.974 local terms energy: -385.959897 where: bonds (distance) C4'-P energy: -71.473 bonds (distance) P-C4' energy: -69.491 flat angles C4'-P-C4' energy: -81.013 flat angles P-C4'-P energy: -58.864 tors. eta vs tors. theta energy: -105.119 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: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1043.524185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.524185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.209327 (E_RNA) where: Base-Base interactions energy: -687.029 where: short stacking energy: -305.238 Base-Backbone interact. energy: -1.075 local terms energy: -359.105733 where: bonds (distance) C4'-P energy: -70.735 bonds (distance) P-C4' energy: -76.039 flat angles C4'-P-C4' energy: -79.574 flat angles P-C4'-P energy: -51.550 tors. eta vs tors. theta energy: -81.208 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -984.048465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.048465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.375692 (E_RNA) where: Base-Base interactions energy: -644.425 where: short stacking energy: -290.984 Base-Backbone interact. energy: -1.021 local terms energy: -340.929205 where: bonds (distance) C4'-P energy: -73.783 bonds (distance) P-C4' energy: -75.142 flat angles C4'-P-C4' energy: -80.253 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -69.482 Dist. restrs. and SS energy: 2.327 (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: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -972.446658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.446658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.297778 (E_RNA) where: Base-Base interactions energy: -617.444 where: short stacking energy: -270.423 Base-Backbone interact. energy: -2.453 local terms energy: -356.400032 where: bonds (distance) C4'-P energy: -74.381 bonds (distance) P-C4' energy: -79.706 flat angles C4'-P-C4' energy: -80.860 flat angles P-C4'-P energy: -50.749 tors. eta vs tors. theta energy: -70.704 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -909.862216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.862216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.980635 (E_RNA) where: Base-Base interactions energy: -600.413 where: short stacking energy: -276.655 Base-Backbone interact. energy: 1.018 local terms energy: -316.585531 where: bonds (distance) C4'-P energy: -56.515 bonds (distance) P-C4' energy: -77.485 flat angles C4'-P-C4' energy: -73.890 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -71.001 Dist. restrs. and SS energy: 6.118 (S_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: 438 Temperature: 1.350000 Total energy: -914.286777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.286777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.139346 (E_RNA) where: Base-Base interactions energy: -586.615 where: short stacking energy: -257.393 Base-Backbone interact. energy: -0.950 local terms energy: -329.574698 where: bonds (distance) C4'-P energy: -68.219 bonds (distance) P-C4' energy: -72.775 flat angles C4'-P-C4' energy: -74.244 flat angles P-C4'-P energy: -52.931 tors. eta vs tors. theta energy: -61.406 Dist. restrs. and SS energy: 2.853 (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: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1529.632824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.632824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.953617 (E_RNA) where: Base-Base interactions energy: -1045.829 where: short stacking energy: -446.856 Base-Backbone interact. energy: 1.289 local terms energy: -489.413691 where: bonds (distance) C4'-P energy: -85.249 bonds (distance) P-C4' energy: -82.159 flat angles C4'-P-C4' energy: -101.861 flat angles P-C4'-P energy: -70.700 tors. eta vs tors. theta energy: -149.445 Dist. restrs. and SS energy: 4.321 (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: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1493.305091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.305091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.191611 (E_RNA) where: Base-Base interactions energy: -1038.352 where: short stacking energy: -439.310 Base-Backbone interact. energy: -1.099 local terms energy: -457.740709 where: bonds (distance) C4'-P energy: -79.405 bonds (distance) P-C4' energy: -77.158 flat angles C4'-P-C4' energy: -98.115 flat angles P-C4'-P energy: -64.781 tors. eta vs tors. theta energy: -138.283 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: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1446.446584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.446584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.018032 (E_RNA) where: Base-Base interactions energy: -979.142 where: short stacking energy: -445.401 Base-Backbone interact. energy: -2.101 local terms energy: -468.774894 where: bonds (distance) C4'-P energy: -86.118 bonds (distance) P-C4' energy: -76.476 flat angles C4'-P-C4' energy: -94.688 flat angles P-C4'-P energy: -69.606 tors. eta vs tors. theta energy: -141.888 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1415.285077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.285077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.913622 (E_RNA) where: Base-Base interactions energy: -959.494 where: short stacking energy: -388.341 Base-Backbone interact. energy: -4.945 local terms energy: -451.475286 where: bonds (distance) C4'-P energy: -87.626 bonds (distance) P-C4' energy: -87.267 flat angles C4'-P-C4' energy: -90.693 flat angles P-C4'-P energy: -59.441 tors. eta vs tors. theta energy: -126.448 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1184.401517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.401517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.907726 (E_RNA) where: Base-Base interactions energy: -806.525 where: short stacking energy: -346.325 Base-Backbone interact. energy: -0.618 local terms energy: -377.765167 where: bonds (distance) C4'-P energy: -81.629 bonds (distance) P-C4' energy: -70.665 flat angles C4'-P-C4' energy: -76.791 flat angles P-C4'-P energy: -53.584 tors. eta vs tors. theta energy: -95.097 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: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1002.906726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.906726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.831034 (E_RNA) where: Base-Base interactions energy: -635.704 where: short stacking energy: -279.642 Base-Backbone interact. energy: 0.602 local terms energy: -369.728703 where: bonds (distance) C4'-P energy: -72.591 bonds (distance) P-C4' energy: -80.603 flat angles C4'-P-C4' energy: -78.406 flat angles P-C4'-P energy: -62.565 tors. eta vs tors. theta energy: -75.564 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1032.624356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.624356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.961898 (E_RNA) where: Base-Base interactions energy: -679.926 where: short stacking energy: -315.015 Base-Backbone interact. energy: -1.205 local terms energy: -355.831437 where: bonds (distance) C4'-P energy: -75.475 bonds (distance) P-C4' energy: -70.062 flat angles C4'-P-C4' energy: -76.293 flat angles P-C4'-P energy: -47.195 tors. eta vs tors. theta energy: -86.806 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -946.524259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.524259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.227134 (E_RNA) where: Base-Base interactions energy: -628.809 where: short stacking energy: -278.364 Base-Backbone interact. energy: -0.324 local terms energy: -319.094354 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -67.108 flat angles C4'-P-C4' energy: -76.131 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -76.122 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: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -957.831917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.831917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.114522 (E_RNA) where: Base-Base interactions energy: -629.799 where: short stacking energy: -268.826 Base-Backbone interact. energy: -3.145 local terms energy: -329.169970 where: bonds (distance) C4'-P energy: -76.983 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -70.195 flat angles P-C4'-P energy: -51.724 tors. eta vs tors. theta energy: -71.738 Dist. restrs. and SS energy: 4.283 (S_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: 439 Temperature: 1.350000 Total energy: -881.868274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.868274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.435992 (E_RNA) where: Base-Base interactions energy: -569.082 where: short stacking energy: -244.021 Base-Backbone interact. energy: -1.821 local terms energy: -317.532818 where: bonds (distance) C4'-P energy: -68.964 bonds (distance) P-C4' energy: -85.041 flat angles C4'-P-C4' energy: -66.337 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -70.783 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1564.362012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.362012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.671398 (E_RNA) where: Base-Base interactions energy: -1070.240 where: short stacking energy: -462.348 Base-Backbone interact. energy: 1.374 local terms energy: -498.805361 where: bonds (distance) C4'-P energy: -93.492 bonds (distance) P-C4' energy: -92.334 flat angles C4'-P-C4' energy: -99.537 flat angles P-C4'-P energy: -68.728 tors. eta vs tors. theta energy: -144.714 Dist. restrs. and SS energy: 3.309 (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: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1479.602756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.602756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.039503 (E_RNA) where: Base-Base interactions energy: -1012.545 where: short stacking energy: -434.811 Base-Backbone interact. energy: -1.570 local terms energy: -468.924858 where: bonds (distance) C4'-P energy: -95.432 bonds (distance) P-C4' energy: -80.649 flat angles C4'-P-C4' energy: -91.827 flat angles P-C4'-P energy: -64.237 tors. eta vs tors. theta energy: -136.779 Dist. restrs. and SS energy: 3.437 (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: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1416.276676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.276676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.130488 (E_RNA) where: Base-Base interactions energy: -980.337 where: short stacking energy: -392.834 Base-Backbone interact. energy: -2.460 local terms energy: -434.333200 where: bonds (distance) C4'-P energy: -84.829 bonds (distance) P-C4' energy: -82.740 flat angles C4'-P-C4' energy: -82.731 flat angles P-C4'-P energy: -60.570 tors. eta vs tors. theta energy: -123.463 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1358.444461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.444461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.527809 (E_RNA) where: Base-Base interactions energy: -914.758 where: short stacking energy: -393.063 Base-Backbone interact. energy: -0.924 local terms energy: -447.845648 where: bonds (distance) C4'-P energy: -76.602 bonds (distance) P-C4' energy: -84.474 flat angles C4'-P-C4' energy: -97.511 flat angles P-C4'-P energy: -66.353 tors. eta vs tors. theta energy: -122.907 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1189.203027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.203027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.506347 (E_RNA) where: Base-Base interactions energy: -817.451 where: short stacking energy: -364.533 Base-Backbone interact. energy: 0.071 local terms energy: -374.126896 where: bonds (distance) C4'-P energy: -64.520 bonds (distance) P-C4' energy: -65.542 flat angles C4'-P-C4' energy: -83.891 flat angles P-C4'-P energy: -54.223 tors. eta vs tors. theta energy: -105.951 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1028.310475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.310475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.272629 (E_RNA) where: Base-Base interactions energy: -666.424 where: short stacking energy: -296.645 Base-Backbone interact. energy: -2.524 local terms energy: -360.324912 where: bonds (distance) C4'-P energy: -76.134 bonds (distance) P-C4' energy: -67.206 flat angles C4'-P-C4' energy: -92.300 flat angles P-C4'-P energy: -53.984 tors. eta vs tors. theta energy: -70.702 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: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1029.503046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.503046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.494262 (E_RNA) where: Base-Base interactions energy: -679.423 where: short stacking energy: -306.176 Base-Backbone interact. energy: -4.516 local terms energy: -348.554695 where: bonds (distance) C4'-P energy: -76.006 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -89.543 flat angles P-C4'-P energy: -50.029 tors. eta vs tors. theta energy: -76.647 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -979.925598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.925598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.529371 (E_RNA) where: Base-Base interactions energy: -657.276 where: short stacking energy: -291.022 Base-Backbone interact. energy: -1.790 local terms energy: -321.463819 where: bonds (distance) C4'-P energy: -71.148 bonds (distance) P-C4' energy: -72.909 flat angles C4'-P-C4' energy: -69.535 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -70.608 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: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -911.351683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.351683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.177308 (E_RNA) where: Base-Base interactions energy: -574.591 where: short stacking energy: -241.613 Base-Backbone interact. energy: -1.651 local terms energy: -338.935626 where: bonds (distance) C4'-P energy: -80.442 bonds (distance) P-C4' energy: -92.346 flat angles C4'-P-C4' energy: -72.688 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -56.519 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: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -919.646802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.646802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.449580 (E_RNA) where: Base-Base interactions energy: -604.758 where: short stacking energy: -235.831 Base-Backbone interact. energy: 1.054 local terms energy: -316.745132 where: bonds (distance) C4'-P energy: -69.292 bonds (distance) P-C4' energy: -77.889 flat angles C4'-P-C4' energy: -79.373 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -54.979 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: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1540.009696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.009696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.887229 (E_RNA) where: Base-Base interactions energy: -1064.085 where: short stacking energy: -446.860 Base-Backbone interact. energy: -2.080 local terms energy: -477.722942 where: bonds (distance) C4'-P energy: -93.089 bonds (distance) P-C4' energy: -81.604 flat angles C4'-P-C4' energy: -98.368 flat angles P-C4'-P energy: -66.950 tors. eta vs tors. theta energy: -137.713 Dist. restrs. and SS energy: 3.878 (S_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: 441 Temperature: 0.950000 Total energy: -1502.047586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.047586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.995780 (E_RNA) where: Base-Base interactions energy: -1026.918 where: short stacking energy: -437.974 Base-Backbone interact. energy: 1.224 local terms energy: -480.301826 where: bonds (distance) C4'-P energy: -87.647 bonds (distance) P-C4' energy: -86.397 flat angles C4'-P-C4' energy: -104.370 flat angles P-C4'-P energy: -63.925 tors. eta vs tors. theta energy: -137.963 Dist. restrs. and SS energy: 3.948 (S_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: 441 Temperature: 1.000000 Total energy: -1417.973629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.973629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.671667 (E_RNA) where: Base-Base interactions energy: -977.135 where: short stacking energy: -411.138 Base-Backbone interact. energy: -2.562 local terms energy: -439.975097 where: bonds (distance) C4'-P energy: -73.973 bonds (distance) P-C4' energy: -86.294 flat angles C4'-P-C4' energy: -96.423 flat angles P-C4'-P energy: -58.188 tors. eta vs tors. theta energy: -125.097 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1370.604738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.604738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.229835 (E_RNA) where: Base-Base interactions energy: -926.840 where: short stacking energy: -394.689 Base-Backbone interact. energy: 0.148 local terms energy: -449.538147 where: bonds (distance) C4'-P energy: -76.966 bonds (distance) P-C4' energy: -82.977 flat angles C4'-P-C4' energy: -96.460 flat angles P-C4'-P energy: -63.368 tors. eta vs tors. theta energy: -129.766 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1218.194906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.194906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.478734 (E_RNA) where: Base-Base interactions energy: -812.224 where: short stacking energy: -340.678 Base-Backbone interact. energy: -1.004 local terms energy: -406.251098 where: bonds (distance) C4'-P energy: -80.464 bonds (distance) P-C4' energy: -77.067 flat angles C4'-P-C4' energy: -87.778 flat angles P-C4'-P energy: -56.521 tors. eta vs tors. theta energy: -104.421 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: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1041.153400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.153400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.460365 (E_RNA) where: Base-Base interactions energy: -635.103 where: short stacking energy: -280.743 Base-Backbone interact. energy: -0.924 local terms energy: -407.434191 where: bonds (distance) C4'-P energy: -87.356 bonds (distance) P-C4' energy: -87.213 flat angles C4'-P-C4' energy: -89.387 flat angles P-C4'-P energy: -61.334 tors. eta vs tors. theta energy: -82.144 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1023.944123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.944123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.911691 (E_RNA) where: Base-Base interactions energy: -671.781 where: short stacking energy: -297.824 Base-Backbone interact. energy: -1.487 local terms energy: -351.643774 where: bonds (distance) C4'-P energy: -65.324 bonds (distance) P-C4' energy: -72.503 flat angles C4'-P-C4' energy: -73.728 flat angles P-C4'-P energy: -55.764 tors. eta vs tors. theta energy: -84.326 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -956.732204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.732204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.966423 (E_RNA) where: Base-Base interactions energy: -627.420 where: short stacking energy: -251.349 Base-Backbone interact. energy: -2.367 local terms energy: -329.179250 where: bonds (distance) C4'-P energy: -72.657 bonds (distance) P-C4' energy: -72.055 flat angles C4'-P-C4' energy: -78.992 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -65.645 Dist. restrs. and SS energy: 2.234 (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: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -936.812292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.812292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.647686 (E_RNA) where: Base-Base interactions energy: -604.060 where: short stacking energy: -256.642 Base-Backbone interact. energy: -0.846 local terms energy: -333.740710 where: bonds (distance) C4'-P energy: -81.857 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -70.347 flat angles P-C4'-P energy: -48.422 tors. eta vs tors. theta energy: -75.752 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -883.076774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.076774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.748223 (E_RNA) where: Base-Base interactions energy: -559.703 where: short stacking energy: -235.653 Base-Backbone interact. energy: -0.598 local terms energy: -326.447095 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -86.340 flat angles C4'-P-C4' energy: -75.272 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -68.932 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1544.859960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.859960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.021045 (E_RNA) where: Base-Base interactions energy: -1075.939 where: short stacking energy: -441.695 Base-Backbone interact. energy: -1.984 local terms energy: -471.097978 where: bonds (distance) C4'-P energy: -81.658 bonds (distance) P-C4' energy: -88.575 flat angles C4'-P-C4' energy: -95.278 flat angles P-C4'-P energy: -62.985 tors. eta vs tors. theta energy: -142.602 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1477.292761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.292761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.447535 (E_RNA) where: Base-Base interactions energy: -1010.140 where: short stacking energy: -435.508 Base-Backbone interact. energy: -0.990 local terms energy: -470.317298 where: bonds (distance) C4'-P energy: -85.927 bonds (distance) P-C4' energy: -91.333 flat angles C4'-P-C4' energy: -100.885 flat angles P-C4'-P energy: -58.837 tors. eta vs tors. theta energy: -133.335 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1412.873401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.873401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.554013 (E_RNA) where: Base-Base interactions energy: -970.412 where: short stacking energy: -396.369 Base-Backbone interact. energy: -1.217 local terms energy: -445.925231 where: bonds (distance) C4'-P energy: -87.806 bonds (distance) P-C4' energy: -82.919 flat angles C4'-P-C4' energy: -88.548 flat angles P-C4'-P energy: -60.189 tors. eta vs tors. theta energy: -126.463 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: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1353.957668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.957668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.862639 (E_RNA) where: Base-Base interactions energy: -920.906 where: short stacking energy: -408.946 Base-Backbone interact. energy: -0.401 local terms energy: -438.556009 where: bonds (distance) C4'-P energy: -78.061 bonds (distance) P-C4' energy: -73.725 flat angles C4'-P-C4' energy: -94.875 flat angles P-C4'-P energy: -60.421 tors. eta vs tors. theta energy: -131.474 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1203.538783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.538783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.740837 (E_RNA) where: Base-Base interactions energy: -799.487 where: short stacking energy: -357.952 Base-Backbone interact. energy: 0.484 local terms energy: -407.737764 where: bonds (distance) C4'-P energy: -74.480 bonds (distance) P-C4' energy: -81.593 flat angles C4'-P-C4' energy: -83.420 flat angles P-C4'-P energy: -50.955 tors. eta vs tors. theta energy: -117.290 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1079.675998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.675998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.294946 (E_RNA) where: Base-Base interactions energy: -723.781 where: short stacking energy: -320.920 Base-Backbone interact. energy: -1.122 local terms energy: -357.392137 where: bonds (distance) C4'-P energy: -63.155 bonds (distance) P-C4' energy: -77.315 flat angles C4'-P-C4' energy: -88.514 flat angles P-C4'-P energy: -47.334 tors. eta vs tors. theta energy: -81.074 Dist. restrs. and SS energy: 2.619 (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: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1050.257303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.257303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.527740 (E_RNA) where: Base-Base interactions energy: -692.341 where: short stacking energy: -305.262 Base-Backbone interact. energy: -3.305 local terms energy: -355.882015 where: bonds (distance) C4'-P energy: -72.200 bonds (distance) P-C4' energy: -75.097 flat angles C4'-P-C4' energy: -84.423 flat angles P-C4'-P energy: -44.657 tors. eta vs tors. theta energy: -79.505 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: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -932.140225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.140225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.659482 (E_RNA) where: Base-Base interactions energy: -605.821 where: short stacking energy: -277.686 Base-Backbone interact. energy: 1.074 local terms energy: -330.912290 where: bonds (distance) C4'-P energy: -65.549 bonds (distance) P-C4' energy: -76.117 flat angles C4'-P-C4' energy: -72.832 flat angles P-C4'-P energy: -45.689 tors. eta vs tors. theta energy: -70.725 Dist. restrs. and SS energy: 3.519 (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: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -919.794356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.794356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.344220 (E_RNA) where: Base-Base interactions energy: -596.703 where: short stacking energy: -270.178 Base-Backbone interact. energy: -3.280 local terms energy: -321.361243 where: bonds (distance) C4'-P energy: -73.344 bonds (distance) P-C4' energy: -75.180 flat angles C4'-P-C4' energy: -82.290 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -59.253 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -912.829532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.829532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.827210 (E_RNA) where: Base-Base interactions energy: -585.398 where: short stacking energy: -266.994 Base-Backbone interact. energy: 1.908 local terms energy: -335.337957 where: bonds (distance) C4'-P energy: -71.022 bonds (distance) P-C4' energy: -77.470 flat angles C4'-P-C4' energy: -77.531 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -74.861 Dist. restrs. and SS energy: 5.998 (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: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1558.585693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.585693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.693541 (E_RNA) where: Base-Base interactions energy: -1077.023 where: short stacking energy: -446.830 Base-Backbone interact. energy: -0.950 local terms energy: -484.720114 where: bonds (distance) C4'-P energy: -88.904 bonds (distance) P-C4' energy: -89.365 flat angles C4'-P-C4' energy: -102.955 flat angles P-C4'-P energy: -65.290 tors. eta vs tors. theta energy: -138.208 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1474.328377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.328377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.839310 (E_RNA) where: Base-Base interactions energy: -1006.477 where: short stacking energy: -426.336 Base-Backbone interact. energy: -2.068 local terms energy: -470.294204 where: bonds (distance) C4'-P energy: -86.268 bonds (distance) P-C4' energy: -85.064 flat angles C4'-P-C4' energy: -96.511 flat angles P-C4'-P energy: -66.230 tors. eta vs tors. theta energy: -136.221 Dist. restrs. and SS energy: 4.511 (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: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1424.109131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.109131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.042585 (E_RNA) where: Base-Base interactions energy: -986.512 where: short stacking energy: -411.197 Base-Backbone interact. energy: -2.826 local terms energy: -439.704112 where: bonds (distance) C4'-P energy: -73.187 bonds (distance) P-C4' energy: -83.508 flat angles C4'-P-C4' energy: -89.947 flat angles P-C4'-P energy: -59.930 tors. eta vs tors. theta energy: -133.132 Dist. restrs. and SS energy: 4.933 (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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1344.952431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.952431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.135718 (E_RNA) where: Base-Base interactions energy: -925.302 where: short stacking energy: -379.227 Base-Backbone interact. energy: -0.821 local terms energy: -424.012569 where: bonds (distance) C4'-P energy: -70.294 bonds (distance) P-C4' energy: -74.748 flat angles C4'-P-C4' energy: -97.386 flat angles P-C4'-P energy: -56.260 tors. eta vs tors. theta energy: -125.324 Dist. restrs. and SS energy: 5.183 (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: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1205.678001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.678001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.702945 (E_RNA) where: Base-Base interactions energy: -807.361 where: short stacking energy: -358.076 Base-Backbone interact. energy: -0.823 local terms energy: -402.518965 where: bonds (distance) C4'-P energy: -74.754 bonds (distance) P-C4' energy: -72.471 flat angles C4'-P-C4' energy: -90.789 flat angles P-C4'-P energy: -62.433 tors. eta vs tors. theta energy: -102.071 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1053.970879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.970879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.195590 (E_RNA) where: Base-Base interactions energy: -684.347 where: short stacking energy: -312.146 Base-Backbone interact. energy: -3.054 local terms energy: -368.794413 where: bonds (distance) C4'-P energy: -62.855 bonds (distance) P-C4' energy: -82.274 flat angles C4'-P-C4' energy: -90.445 flat angles P-C4'-P energy: -49.054 tors. eta vs tors. theta energy: -84.167 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1040.774365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.774365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.296136 (E_RNA) where: Base-Base interactions energy: -701.351 where: short stacking energy: -298.505 Base-Backbone interact. energy: -2.376 local terms energy: -339.569599 where: bonds (distance) C4'-P energy: -68.890 bonds (distance) P-C4' energy: -72.741 flat angles C4'-P-C4' energy: -74.601 flat angles P-C4'-P energy: -45.009 tors. eta vs tors. theta energy: -78.328 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -945.970773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.970773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.071104 (E_RNA) where: Base-Base interactions energy: -599.387 where: short stacking energy: -261.006 Base-Backbone interact. energy: -0.961 local terms energy: -347.722917 where: bonds (distance) C4'-P energy: -84.373 bonds (distance) P-C4' energy: -71.014 flat angles C4'-P-C4' energy: -77.267 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -72.992 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: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -923.676839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.676839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.830089 (E_RNA) where: Base-Base interactions energy: -601.044 where: short stacking energy: -262.596 Base-Backbone interact. energy: -1.509 local terms energy: -324.276929 where: bonds (distance) C4'-P energy: -78.197 bonds (distance) P-C4' energy: -63.172 flat angles C4'-P-C4' energy: -82.041 flat angles P-C4'-P energy: -42.546 tors. eta vs tors. theta energy: -58.321 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -913.420091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.420091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.801629 (E_RNA) where: Base-Base interactions energy: -602.130 where: short stacking energy: -260.139 Base-Backbone interact. energy: -1.104 local terms energy: -314.566989 where: bonds (distance) C4'-P energy: -68.778 bonds (distance) P-C4' energy: -67.088 flat angles C4'-P-C4' energy: -65.846 flat angles P-C4'-P energy: -48.386 tors. eta vs tors. theta energy: -64.470 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: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1524.681755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.681755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.222898 (E_RNA) where: Base-Base interactions energy: -1046.165 where: short stacking energy: -453.608 Base-Backbone interact. energy: -2.205 local terms energy: -478.852907 where: bonds (distance) C4'-P energy: -84.943 bonds (distance) P-C4' energy: -86.450 flat angles C4'-P-C4' energy: -94.107 flat angles P-C4'-P energy: -65.203 tors. eta vs tors. theta energy: -148.150 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: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1502.752756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.752756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.372649 (E_RNA) where: Base-Base interactions energy: -1031.607 where: short stacking energy: -434.427 Base-Backbone interact. energy: -1.350 local terms energy: -472.415501 where: bonds (distance) C4'-P energy: -84.935 bonds (distance) P-C4' energy: -86.691 flat angles C4'-P-C4' energy: -99.606 flat angles P-C4'-P energy: -67.176 tors. eta vs tors. theta energy: -134.008 Dist. restrs. and SS energy: 2.620 (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: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1407.402228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.402228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.507397 (E_RNA) where: Base-Base interactions energy: -988.246 where: short stacking energy: -376.258 Base-Backbone interact. energy: -5.257 local terms energy: -422.004301 where: bonds (distance) C4'-P energy: -85.520 bonds (distance) P-C4' energy: -76.006 flat angles C4'-P-C4' energy: -91.140 flat angles P-C4'-P energy: -52.497 tors. eta vs tors. theta energy: -116.840 Dist. restrs. and SS energy: 8.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1350.541515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.541515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.016834 (E_RNA) where: Base-Base interactions energy: -915.488 where: short stacking energy: -394.344 Base-Backbone interact. energy: -0.888 local terms energy: -439.641193 where: bonds (distance) C4'-P energy: -74.467 bonds (distance) P-C4' energy: -76.732 flat angles C4'-P-C4' energy: -87.567 flat angles P-C4'-P energy: -73.765 tors. eta vs tors. theta energy: -127.111 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1193.145594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.145594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.435370 (E_RNA) where: Base-Base interactions energy: -811.222 where: short stacking energy: -322.805 Base-Backbone interact. energy: 0.807 local terms energy: -387.020827 where: bonds (distance) C4'-P energy: -79.836 bonds (distance) P-C4' energy: -81.706 flat angles C4'-P-C4' energy: -78.218 flat angles P-C4'-P energy: -51.166 tors. eta vs tors. theta energy: -96.096 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1033.839727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.839727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.362128 (E_RNA) where: Base-Base interactions energy: -673.615 where: short stacking energy: -302.498 Base-Backbone interact. energy: -2.069 local terms energy: -360.678725 where: bonds (distance) C4'-P energy: -55.429 bonds (distance) P-C4' energy: -73.844 flat angles C4'-P-C4' energy: -84.241 flat angles P-C4'-P energy: -63.794 tors. eta vs tors. theta energy: -83.370 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -993.481281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.481281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.725358 (E_RNA) where: Base-Base interactions energy: -650.989 where: short stacking energy: -269.081 Base-Backbone interact. energy: -0.397 local terms energy: -344.339121 where: bonds (distance) C4'-P energy: -71.320 bonds (distance) P-C4' energy: -80.842 flat angles C4'-P-C4' energy: -71.105 flat angles P-C4'-P energy: -58.978 tors. eta vs tors. theta energy: -62.094 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: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -965.550404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.550404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.579732 (E_RNA) where: Base-Base interactions energy: -629.330 where: short stacking energy: -265.540 Base-Backbone interact. energy: 0.311 local terms energy: -338.560682 where: bonds (distance) C4'-P energy: -72.984 bonds (distance) P-C4' energy: -72.970 flat angles C4'-P-C4' energy: -73.823 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -72.287 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -926.819101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.819101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.118066 (E_RNA) where: Base-Base interactions energy: -615.016 where: short stacking energy: -260.787 Base-Backbone interact. energy: 2.496 local terms energy: -316.598151 where: bonds (distance) C4'-P energy: -65.360 bonds (distance) P-C4' energy: -72.045 flat angles C4'-P-C4' energy: -68.987 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -69.198 Dist. restrs. and SS energy: 2.299 (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: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -877.821883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.821883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.634958 (E_RNA) where: Base-Base interactions energy: -580.770 where: short stacking energy: -241.948 Base-Backbone interact. energy: -1.941 local terms energy: -298.923300 where: bonds (distance) C4'-P energy: -64.669 bonds (distance) P-C4' energy: -70.264 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -46.523 tors. eta vs tors. theta energy: -61.290 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1502.892559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.892559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.392013 (E_RNA) where: Base-Base interactions energy: -1023.770 where: short stacking energy: -435.487 Base-Backbone interact. energy: 2.497 local terms energy: -484.118805 where: bonds (distance) C4'-P energy: -88.042 bonds (distance) P-C4' energy: -84.835 flat angles C4'-P-C4' energy: -96.802 flat angles P-C4'-P energy: -73.156 tors. eta vs tors. theta energy: -141.283 Dist. restrs. and SS energy: 2.499 (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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1527.923023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.923023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.770486 (E_RNA) where: Base-Base interactions energy: -1046.769 where: short stacking energy: -428.172 Base-Backbone interact. energy: 0.077 local terms energy: -484.078560 where: bonds (distance) C4'-P energy: -88.471 bonds (distance) P-C4' energy: -86.428 flat angles C4'-P-C4' energy: -101.922 flat angles P-C4'-P energy: -69.111 tors. eta vs tors. theta energy: -138.146 Dist. restrs. and SS energy: 2.847 (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: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1441.584071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.584071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.802496 (E_RNA) where: Base-Base interactions energy: -990.152 where: short stacking energy: -414.853 Base-Backbone interact. energy: 0.926 local terms energy: -456.576628 where: bonds (distance) C4'-P energy: -80.635 bonds (distance) P-C4' energy: -82.307 flat angles C4'-P-C4' energy: -100.849 flat angles P-C4'-P energy: -61.493 tors. eta vs tors. theta energy: -131.294 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1352.174185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.174185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.034211 (E_RNA) where: Base-Base interactions energy: -917.585 where: short stacking energy: -398.116 Base-Backbone interact. energy: -0.120 local terms energy: -439.328694 where: bonds (distance) C4'-P energy: -80.992 bonds (distance) P-C4' energy: -80.884 flat angles C4'-P-C4' energy: -93.219 flat angles P-C4'-P energy: -56.626 tors. eta vs tors. theta energy: -127.608 Dist. restrs. and SS energy: 4.860 (S_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: 445 Temperature: 1.100000 Total energy: -1157.272761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.272761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.803194 (E_RNA) where: Base-Base interactions energy: -773.511 where: short stacking energy: -331.791 Base-Backbone interact. energy: 3.694 local terms energy: -390.986154 where: bonds (distance) C4'-P energy: -85.668 bonds (distance) P-C4' energy: -72.657 flat angles C4'-P-C4' energy: -93.600 flat angles P-C4'-P energy: -55.701 tors. eta vs tors. theta energy: -83.360 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1080.788407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.788407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.246526 (E_RNA) where: Base-Base interactions energy: -680.718 where: short stacking energy: -305.955 Base-Backbone interact. energy: -3.443 local terms energy: -397.085720 where: bonds (distance) C4'-P energy: -77.835 bonds (distance) P-C4' energy: -82.646 flat angles C4'-P-C4' energy: -87.600 flat angles P-C4'-P energy: -64.035 tors. eta vs tors. theta energy: -84.970 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: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -980.333628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.333628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.689881 (E_RNA) where: Base-Base interactions energy: -650.652 where: short stacking energy: -276.930 Base-Backbone interact. energy: -0.005 local terms energy: -333.032726 where: bonds (distance) C4'-P energy: -79.897 bonds (distance) P-C4' energy: -66.003 flat angles C4'-P-C4' energy: -69.670 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -61.536 Dist. restrs. and SS energy: 3.356 (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: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -995.213736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.213736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.038863 (E_RNA) where: Base-Base interactions energy: -634.810 where: short stacking energy: -278.287 Base-Backbone interact. energy: -2.594 local terms energy: -359.634668 where: bonds (distance) C4'-P energy: -80.114 bonds (distance) P-C4' energy: -79.866 flat angles C4'-P-C4' energy: -81.571 flat angles P-C4'-P energy: -41.466 tors. eta vs tors. theta energy: -76.618 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -927.748688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.748688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.780148 (E_RNA) where: Base-Base interactions energy: -603.881 where: short stacking energy: -255.764 Base-Backbone interact. energy: 4.040 local terms energy: -330.939301 where: bonds (distance) C4'-P energy: -78.935 bonds (distance) P-C4' energy: -79.433 flat angles C4'-P-C4' energy: -68.724 flat angles P-C4'-P energy: -50.290 tors. eta vs tors. theta energy: -53.557 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -883.608117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.608117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.602305 (E_RNA) where: Base-Base interactions energy: -581.634 where: short stacking energy: -236.002 Base-Backbone interact. energy: -0.985 local terms energy: -303.983326 where: bonds (distance) C4'-P energy: -62.526 bonds (distance) P-C4' energy: -81.331 flat angles C4'-P-C4' energy: -78.126 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -52.761 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: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1557.510412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.510412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.352898 (E_RNA) where: Base-Base interactions energy: -1080.328 where: short stacking energy: -444.290 Base-Backbone interact. energy: -0.957 local terms energy: -481.068376 where: bonds (distance) C4'-P energy: -88.472 bonds (distance) P-C4' energy: -86.045 flat angles C4'-P-C4' energy: -94.534 flat angles P-C4'-P energy: -73.396 tors. eta vs tors. theta energy: -138.622 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1477.602281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.602281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.920493 (E_RNA) where: Base-Base interactions energy: -991.181 where: short stacking energy: -418.129 Base-Backbone interact. energy: -0.749 local terms energy: -489.990486 where: bonds (distance) C4'-P energy: -92.416 bonds (distance) P-C4' energy: -94.161 flat angles C4'-P-C4' energy: -96.865 flat angles P-C4'-P energy: -68.838 tors. eta vs tors. theta energy: -137.711 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1425.095969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.095969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.981663 (E_RNA) where: Base-Base interactions energy: -991.521 where: short stacking energy: -418.040 Base-Backbone interact. energy: 0.100 local terms energy: -440.560889 where: bonds (distance) C4'-P energy: -92.484 bonds (distance) P-C4' energy: -60.860 flat angles C4'-P-C4' energy: -95.698 flat angles P-C4'-P energy: -67.230 tors. eta vs tors. theta energy: -124.289 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1351.163715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.163715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.598001 (E_RNA) where: Base-Base interactions energy: -927.008 where: short stacking energy: -373.750 Base-Backbone interact. energy: 0.946 local terms energy: -430.536116 where: bonds (distance) C4'-P energy: -81.738 bonds (distance) P-C4' energy: -83.706 flat angles C4'-P-C4' energy: -101.953 flat angles P-C4'-P energy: -45.156 tors. eta vs tors. theta energy: -117.984 Dist. restrs. and SS energy: 5.434 (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: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1226.981823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.981823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.466294 (E_RNA) where: Base-Base interactions energy: -828.629 where: short stacking energy: -366.317 Base-Backbone interact. energy: -1.365 local terms energy: -403.472639 where: bonds (distance) C4'-P energy: -74.222 bonds (distance) P-C4' energy: -80.975 flat angles C4'-P-C4' energy: -90.866 flat angles P-C4'-P energy: -58.486 tors. eta vs tors. theta energy: -98.924 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1074.981698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.981698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.301292 (E_RNA) where: Base-Base interactions energy: -692.862 where: short stacking energy: -304.805 Base-Backbone interact. energy: -1.650 local terms energy: -381.788779 where: bonds (distance) C4'-P energy: -72.830 bonds (distance) P-C4' energy: -69.056 flat angles C4'-P-C4' energy: -95.011 flat angles P-C4'-P energy: -56.195 tors. eta vs tors. theta energy: -88.697 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1036.154664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.154664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.804228 (E_RNA) where: Base-Base interactions energy: -680.364 where: short stacking energy: -305.515 Base-Backbone interact. energy: 2.328 local terms energy: -358.768354 where: bonds (distance) C4'-P energy: -64.055 bonds (distance) P-C4' energy: -70.274 flat angles C4'-P-C4' energy: -89.934 flat angles P-C4'-P energy: -57.231 tors. eta vs tors. theta energy: -77.275 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: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -968.354029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.354029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.457008 (E_RNA) where: Base-Base interactions energy: -638.260 where: short stacking energy: -291.932 Base-Backbone interact. energy: -0.274 local terms energy: -332.922755 where: bonds (distance) C4'-P energy: -70.847 bonds (distance) P-C4' energy: -71.267 flat angles C4'-P-C4' energy: -73.053 flat angles P-C4'-P energy: -44.948 tors. eta vs tors. theta energy: -72.807 Dist. restrs. and SS energy: 3.103 (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: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -937.199633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.199633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.077151 (E_RNA) where: Base-Base interactions energy: -602.626 where: short stacking energy: -267.849 Base-Backbone interact. energy: -1.337 local terms energy: -337.114527 where: bonds (distance) C4'-P energy: -79.366 bonds (distance) P-C4' energy: -69.847 flat angles C4'-P-C4' energy: -73.277 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -74.749 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -879.487605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.487605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.679241 (E_RNA) where: Base-Base interactions energy: -572.670 where: short stacking energy: -242.759 Base-Backbone interact. energy: 1.418 local terms energy: -311.427417 where: bonds (distance) C4'-P energy: -76.801 bonds (distance) P-C4' energy: -68.190 flat angles C4'-P-C4' energy: -63.633 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -73.192 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1553.984743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.984743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.808192 (E_RNA) where: Base-Base interactions energy: -1086.154 where: short stacking energy: -454.951 Base-Backbone interact. energy: 1.943 local terms energy: -472.596995 where: bonds (distance) C4'-P energy: -63.328 bonds (distance) P-C4' energy: -89.721 flat angles C4'-P-C4' energy: -103.470 flat angles P-C4'-P energy: -69.245 tors. eta vs tors. theta energy: -146.834 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1470.987585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.987585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.450108 (E_RNA) where: Base-Base interactions energy: -1018.786 where: short stacking energy: -435.127 Base-Backbone interact. energy: 1.885 local terms energy: -456.549027 where: bonds (distance) C4'-P energy: -77.581 bonds (distance) P-C4' energy: -76.243 flat angles C4'-P-C4' energy: -96.988 flat angles P-C4'-P energy: -68.798 tors. eta vs tors. theta energy: -136.939 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: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1415.158935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.158935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.560698 (E_RNA) where: Base-Base interactions energy: -984.304 where: short stacking energy: -383.283 Base-Backbone interact. energy: -1.892 local terms energy: -435.364604 where: bonds (distance) C4'-P energy: -82.116 bonds (distance) P-C4' energy: -82.097 flat angles C4'-P-C4' energy: -89.395 flat angles P-C4'-P energy: -67.682 tors. eta vs tors. theta energy: -114.074 Dist. restrs. and SS energy: 6.402 (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: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1357.503923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.503923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.884551 (E_RNA) where: Base-Base interactions energy: -928.499 where: short stacking energy: -381.698 Base-Backbone interact. energy: -0.527 local terms energy: -432.857998 where: bonds (distance) C4'-P energy: -81.359 bonds (distance) P-C4' energy: -77.280 flat angles C4'-P-C4' energy: -87.623 flat angles P-C4'-P energy: -62.940 tors. eta vs tors. theta energy: -123.656 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1174.732506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.732506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.939475 (E_RNA) where: Base-Base interactions energy: -794.598 where: short stacking energy: -339.441 Base-Backbone interact. energy: 2.199 local terms energy: -388.540141 where: bonds (distance) C4'-P energy: -81.443 bonds (distance) P-C4' energy: -86.915 flat angles C4'-P-C4' energy: -83.754 flat angles P-C4'-P energy: -47.195 tors. eta vs tors. theta energy: -89.233 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1053.644313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.644313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.749844 (E_RNA) where: Base-Base interactions energy: -691.469 where: short stacking energy: -303.295 Base-Backbone interact. energy: -1.427 local terms energy: -365.853534 where: bonds (distance) C4'-P energy: -62.389 bonds (distance) P-C4' energy: -84.884 flat angles C4'-P-C4' energy: -82.783 flat angles P-C4'-P energy: -49.460 tors. eta vs tors. theta energy: -86.338 Dist. restrs. and SS energy: 5.106 (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: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1027.308767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.308767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.647689 (E_RNA) where: Base-Base interactions energy: -675.924 where: short stacking energy: -278.125 Base-Backbone interact. energy: -3.889 local terms energy: -348.834268 where: bonds (distance) C4'-P energy: -76.578 bonds (distance) P-C4' energy: -71.544 flat angles C4'-P-C4' energy: -78.168 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -83.332 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: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -977.712619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.712619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.338858 (E_RNA) where: Base-Base interactions energy: -620.109 where: short stacking energy: -279.559 Base-Backbone interact. energy: -0.795 local terms energy: -357.434631 where: bonds (distance) C4'-P energy: -76.517 bonds (distance) P-C4' energy: -66.016 flat angles C4'-P-C4' energy: -71.892 flat angles P-C4'-P energy: -58.636 tors. eta vs tors. theta energy: -84.375 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: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -942.908864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.908864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.671149 (E_RNA) where: Base-Base interactions energy: -617.331 where: short stacking energy: -278.717 Base-Backbone interact. energy: -1.621 local terms energy: -326.719664 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -74.743 flat angles C4'-P-C4' energy: -79.127 flat angles P-C4'-P energy: -52.406 tors. eta vs tors. theta energy: -68.896 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -819.146367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.146367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.767180 (E_RNA) where: Base-Base interactions energy: -540.696 where: short stacking energy: -228.412 Base-Backbone interact. energy: 0.040 local terms energy: -282.110723 where: bonds (distance) C4'-P energy: -58.000 bonds (distance) P-C4' energy: -77.209 flat angles C4'-P-C4' energy: -70.331 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -55.635 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1554.276903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.276903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.083361 (E_RNA) where: Base-Base interactions energy: -1089.678 where: short stacking energy: -434.130 Base-Backbone interact. energy: -2.860 local terms energy: -464.545044 where: bonds (distance) C4'-P energy: -84.008 bonds (distance) P-C4' energy: -65.260 flat angles C4'-P-C4' energy: -101.085 flat angles P-C4'-P energy: -76.125 tors. eta vs tors. theta energy: -138.067 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1477.395777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.395777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.637222 (E_RNA) where: Base-Base interactions energy: -1019.604 where: short stacking energy: -415.028 Base-Backbone interact. energy: -0.001 local terms energy: -461.032073 where: bonds (distance) C4'-P energy: -80.666 bonds (distance) P-C4' energy: -85.488 flat angles C4'-P-C4' energy: -92.428 flat angles P-C4'-P energy: -63.451 tors. eta vs tors. theta energy: -138.998 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1389.338690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.338690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.723505 (E_RNA) where: Base-Base interactions energy: -960.243 where: short stacking energy: -395.280 Base-Backbone interact. energy: -1.118 local terms energy: -431.362606 where: bonds (distance) C4'-P energy: -74.235 bonds (distance) P-C4' energy: -85.961 flat angles C4'-P-C4' energy: -93.051 flat angles P-C4'-P energy: -63.124 tors. eta vs tors. theta energy: -114.991 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1371.540252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.540252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.890803 (E_RNA) where: Base-Base interactions energy: -954.131 where: short stacking energy: -392.668 Base-Backbone interact. energy: -2.145 local terms energy: -416.614135 where: bonds (distance) C4'-P energy: -78.667 bonds (distance) P-C4' energy: -77.928 flat angles C4'-P-C4' energy: -93.813 flat angles P-C4'-P energy: -47.651 tors. eta vs tors. theta energy: -118.556 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: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1178.948206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.948206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.857066 (E_RNA) where: Base-Base interactions energy: -773.736 where: short stacking energy: -322.761 Base-Backbone interact. energy: -0.475 local terms energy: -408.646175 where: bonds (distance) C4'-P energy: -79.359 bonds (distance) P-C4' energy: -80.854 flat angles C4'-P-C4' energy: -94.914 flat angles P-C4'-P energy: -61.655 tors. eta vs tors. theta energy: -91.864 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1026.371040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.371040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.668492 (E_RNA) where: Base-Base interactions energy: -655.717 where: short stacking energy: -292.032 Base-Backbone interact. energy: -0.493 local terms energy: -373.458827 where: bonds (distance) C4'-P energy: -73.687 bonds (distance) P-C4' energy: -68.096 flat angles C4'-P-C4' energy: -86.857 flat angles P-C4'-P energy: -65.262 tors. eta vs tors. theta energy: -79.556 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1024.388950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.388950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.435585 (E_RNA) where: Base-Base interactions energy: -659.868 where: short stacking energy: -295.495 Base-Backbone interact. energy: -0.569 local terms energy: -364.998307 where: bonds (distance) C4'-P energy: -74.962 bonds (distance) P-C4' energy: -91.653 flat angles C4'-P-C4' energy: -77.926 flat angles P-C4'-P energy: -47.237 tors. eta vs tors. theta energy: -73.220 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: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -964.708797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.708797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.012321 (E_RNA) where: Base-Base interactions energy: -638.026 where: short stacking energy: -279.855 Base-Backbone interact. energy: 1.678 local terms energy: -329.664659 where: bonds (distance) C4'-P energy: -75.843 bonds (distance) P-C4' energy: -73.064 flat angles C4'-P-C4' energy: -60.025 flat angles P-C4'-P energy: -53.051 tors. eta vs tors. theta energy: -67.682 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -940.464846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.464846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.116555 (E_RNA) where: Base-Base interactions energy: -617.919 where: short stacking energy: -264.902 Base-Backbone interact. energy: -1.682 local terms energy: -323.514938 where: bonds (distance) C4'-P energy: -69.110 bonds (distance) P-C4' energy: -81.984 flat angles C4'-P-C4' energy: -71.125 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -59.784 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -851.352731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.352731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.930477 (E_RNA) where: Base-Base interactions energy: -553.773 where: short stacking energy: -239.850 Base-Backbone interact. energy: -2.576 local terms energy: -302.581557 where: bonds (distance) C4'-P energy: -62.698 bonds (distance) P-C4' energy: -75.357 flat angles C4'-P-C4' energy: -70.889 flat angles P-C4'-P energy: -50.699 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 7.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1563.954544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.954544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.614062 (E_RNA) where: Base-Base interactions energy: -1082.963 where: short stacking energy: -448.278 Base-Backbone interact. energy: -2.200 local terms energy: -483.451157 where: bonds (distance) C4'-P energy: -87.370 bonds (distance) P-C4' energy: -87.330 flat angles C4'-P-C4' energy: -100.302 flat angles P-C4'-P energy: -64.489 tors. eta vs tors. theta energy: -143.960 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1509.618146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.618146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.805869 (E_RNA) where: Base-Base interactions energy: -1034.745 where: short stacking energy: -444.681 Base-Backbone interact. energy: -1.646 local terms energy: -476.415520 where: bonds (distance) C4'-P energy: -79.984 bonds (distance) P-C4' energy: -87.406 flat angles C4'-P-C4' energy: -97.455 flat angles P-C4'-P energy: -68.695 tors. eta vs tors. theta energy: -142.875 Dist. restrs. and SS energy: 3.188 (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: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1392.643936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.643936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.245497 (E_RNA) where: Base-Base interactions energy: -975.126 where: short stacking energy: -402.251 Base-Backbone interact. energy: -2.301 local terms energy: -421.818201 where: bonds (distance) C4'-P energy: -77.147 bonds (distance) P-C4' energy: -74.172 flat angles C4'-P-C4' energy: -89.633 flat angles P-C4'-P energy: -55.437 tors. eta vs tors. theta energy: -125.430 Dist. restrs. and SS energy: 6.602 (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: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1399.918279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.918279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.693892 (E_RNA) where: Base-Base interactions energy: -963.201 where: short stacking energy: -404.291 Base-Backbone interact. energy: -2.207 local terms energy: -435.286605 where: bonds (distance) C4'-P energy: -78.567 bonds (distance) P-C4' energy: -81.418 flat angles C4'-P-C4' energy: -91.010 flat angles P-C4'-P energy: -53.731 tors. eta vs tors. theta energy: -130.560 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: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1192.282031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.282031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.619354 (E_RNA) where: Base-Base interactions energy: -796.147 where: short stacking energy: -340.059 Base-Backbone interact. energy: -0.179 local terms energy: -402.293270 where: bonds (distance) C4'-P energy: -77.797 bonds (distance) P-C4' energy: -70.749 flat angles C4'-P-C4' energy: -81.073 flat angles P-C4'-P energy: -64.992 tors. eta vs tors. theta energy: -107.683 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1064.782759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.782759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.589053 (E_RNA) where: Base-Base interactions energy: -682.659 where: short stacking energy: -288.406 Base-Backbone interact. energy: -2.558 local terms energy: -381.372666 where: bonds (distance) C4'-P energy: -68.143 bonds (distance) P-C4' energy: -75.383 flat angles C4'-P-C4' energy: -85.118 flat angles P-C4'-P energy: -62.135 tors. eta vs tors. theta energy: -90.594 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1012.773190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.773190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.732022 (E_RNA) where: Base-Base interactions energy: -661.810 where: short stacking energy: -293.968 Base-Backbone interact. energy: 1.850 local terms energy: -353.772246 where: bonds (distance) C4'-P energy: -76.660 bonds (distance) P-C4' energy: -77.237 flat angles C4'-P-C4' energy: -78.345 flat angles P-C4'-P energy: -47.502 tors. eta vs tors. theta energy: -74.028 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: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -964.274589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.274589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.566393 (E_RNA) where: Base-Base interactions energy: -620.018 where: short stacking energy: -261.880 Base-Backbone interact. energy: -2.040 local terms energy: -343.508949 where: bonds (distance) C4'-P energy: -65.623 bonds (distance) P-C4' energy: -84.611 flat angles C4'-P-C4' energy: -75.021 flat angles P-C4'-P energy: -43.228 tors. eta vs tors. theta energy: -75.026 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: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -942.181032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.181032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.880711 (E_RNA) where: Base-Base interactions energy: -628.513 where: short stacking energy: -274.641 Base-Backbone interact. energy: 1.030 local terms energy: -316.397823 where: bonds (distance) C4'-P energy: -81.049 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -74.103 flat angles P-C4'-P energy: -43.519 tors. eta vs tors. theta energy: -65.057 Dist. restrs. and SS energy: 1.700 (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: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -845.706440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.706440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.790462 (E_RNA) where: Base-Base interactions energy: -552.264 where: short stacking energy: -235.637 Base-Backbone interact. energy: -1.332 local terms energy: -299.194531 where: bonds (distance) C4'-P energy: -73.871 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -67.455 flat angles P-C4'-P energy: -51.418 tors. eta vs tors. theta energy: -52.844 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1572.497946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.497946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.614849 (E_RNA) where: Base-Base interactions energy: -1093.670 where: short stacking energy: -459.914 Base-Backbone interact. energy: -1.665 local terms energy: -481.279872 where: bonds (distance) C4'-P energy: -81.749 bonds (distance) P-C4' energy: -89.504 flat angles C4'-P-C4' energy: -102.724 flat angles P-C4'-P energy: -70.554 tors. eta vs tors. theta energy: -136.750 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1489.273428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.273428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.112643 (E_RNA) where: Base-Base interactions energy: -1018.633 where: short stacking energy: -450.636 Base-Backbone interact. energy: -2.476 local terms energy: -470.002912 where: bonds (distance) C4'-P energy: -70.225 bonds (distance) P-C4' energy: -80.115 flat angles C4'-P-C4' energy: -106.805 flat angles P-C4'-P energy: -71.662 tors. eta vs tors. theta energy: -141.196 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: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1433.348580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.348580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.835919 (E_RNA) where: Base-Base interactions energy: -977.966 where: short stacking energy: -408.116 Base-Backbone interact. energy: -4.440 local terms energy: -451.429793 where: bonds (distance) C4'-P energy: -78.131 bonds (distance) P-C4' energy: -86.957 flat angles C4'-P-C4' energy: -90.924 flat angles P-C4'-P energy: -68.963 tors. eta vs tors. theta energy: -126.455 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: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1353.080621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.080621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.391755 (E_RNA) where: Base-Base interactions energy: -934.546 where: short stacking energy: -382.532 Base-Backbone interact. energy: -0.908 local terms energy: -422.937649 where: bonds (distance) C4'-P energy: -69.262 bonds (distance) P-C4' energy: -86.517 flat angles C4'-P-C4' energy: -85.632 flat angles P-C4'-P energy: -64.421 tors. eta vs tors. theta energy: -117.105 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1203.098260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.098260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.613343 (E_RNA) where: Base-Base interactions energy: -796.491 where: short stacking energy: -358.979 Base-Backbone interact. energy: -1.783 local terms energy: -409.339614 where: bonds (distance) C4'-P energy: -82.236 bonds (distance) P-C4' energy: -71.087 flat angles C4'-P-C4' energy: -93.228 flat angles P-C4'-P energy: -59.915 tors. eta vs tors. theta energy: -102.874 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1114.278460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.278460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.483263 (E_RNA) where: Base-Base interactions energy: -731.057 where: short stacking energy: -331.499 Base-Backbone interact. energy: -1.209 local terms energy: -384.216525 where: bonds (distance) C4'-P energy: -60.077 bonds (distance) P-C4' energy: -87.687 flat angles C4'-P-C4' energy: -85.076 flat angles P-C4'-P energy: -52.238 tors. eta vs tors. theta energy: -99.138 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1015.418160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.418160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.074953 (E_RNA) where: Base-Base interactions energy: -668.542 where: short stacking energy: -306.281 Base-Backbone interact. energy: -1.072 local terms energy: -346.461307 where: bonds (distance) C4'-P energy: -67.905 bonds (distance) P-C4' energy: -79.140 flat angles C4'-P-C4' energy: -73.080 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -93.883 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -980.001761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.001761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.911244 (E_RNA) where: Base-Base interactions energy: -659.425 where: short stacking energy: -274.437 Base-Backbone interact. energy: 1.965 local terms energy: -325.451185 where: bonds (distance) C4'-P energy: -76.239 bonds (distance) P-C4' energy: -64.364 flat angles C4'-P-C4' energy: -69.778 flat angles P-C4'-P energy: -54.380 tors. eta vs tors. theta energy: -60.690 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: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -882.299636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.299636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.550398 (E_RNA) where: Base-Base interactions energy: -579.081 where: short stacking energy: -241.583 Base-Backbone interact. energy: -1.443 local terms energy: -305.026197 where: bonds (distance) C4'-P energy: -58.011 bonds (distance) P-C4' energy: -69.667 flat angles C4'-P-C4' energy: -74.777 flat angles P-C4'-P energy: -46.897 tors. eta vs tors. theta energy: -55.675 Dist. restrs. and SS energy: 3.251 (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: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -899.768857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.768857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.939781 (E_RNA) where: Base-Base interactions energy: -575.996 where: short stacking energy: -241.714 Base-Backbone interact. energy: -1.414 local terms energy: -325.529520 where: bonds (distance) C4'-P energy: -70.650 bonds (distance) P-C4' energy: -63.484 flat angles C4'-P-C4' energy: -80.811 flat angles P-C4'-P energy: -56.780 tors. eta vs tors. theta energy: -53.804 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: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1564.701021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.701021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.607621 (E_RNA) where: Base-Base interactions energy: -1084.230 where: short stacking energy: -458.310 Base-Backbone interact. energy: -1.518 local terms energy: -482.859711 where: bonds (distance) C4'-P energy: -80.413 bonds (distance) P-C4' energy: -84.128 flat angles C4'-P-C4' energy: -101.530 flat angles P-C4'-P energy: -65.612 tors. eta vs tors. theta energy: -151.177 Dist. restrs. and SS energy: 3.907 (S_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: 451 Temperature: 0.950000 Total energy: -1478.080570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.080570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.514047 (E_RNA) where: Base-Base interactions energy: -1026.065 where: short stacking energy: -433.850 Base-Backbone interact. energy: -2.731 local terms energy: -453.717206 where: bonds (distance) C4'-P energy: -75.467 bonds (distance) P-C4' energy: -87.819 flat angles C4'-P-C4' energy: -95.468 flat angles P-C4'-P energy: -56.859 tors. eta vs tors. theta energy: -138.104 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1438.435136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.435136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.063716 (E_RNA) where: Base-Base interactions energy: -979.365 where: short stacking energy: -407.441 Base-Backbone interact. energy: -4.088 local terms energy: -455.611127 where: bonds (distance) C4'-P energy: -86.496 bonds (distance) P-C4' energy: -79.685 flat angles C4'-P-C4' energy: -87.036 flat angles P-C4'-P energy: -71.275 tors. eta vs tors. theta energy: -131.120 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1344.756205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.756205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.596158 (E_RNA) where: Base-Base interactions energy: -933.618 where: short stacking energy: -405.490 Base-Backbone interact. energy: -1.478 local terms energy: -415.500114 where: bonds (distance) C4'-P energy: -71.453 bonds (distance) P-C4' energy: -72.807 flat angles C4'-P-C4' energy: -88.398 flat angles P-C4'-P energy: -57.383 tors. eta vs tors. theta energy: -125.460 Dist. restrs. and SS energy: 5.840 (S_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: 451 Temperature: 1.100000 Total energy: -1171.515029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.515029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.342569 (E_RNA) where: Base-Base interactions energy: -786.709 where: short stacking energy: -340.019 Base-Backbone interact. energy: 0.599 local terms energy: -391.231885 where: bonds (distance) C4'-P energy: -76.492 bonds (distance) P-C4' energy: -78.310 flat angles C4'-P-C4' energy: -84.118 flat angles P-C4'-P energy: -56.304 tors. eta vs tors. theta energy: -96.008 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1108.099454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.099454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.418110 (E_RNA) where: Base-Base interactions energy: -744.354 where: short stacking energy: -317.922 Base-Backbone interact. energy: 1.583 local terms energy: -366.647395 where: bonds (distance) C4'-P energy: -72.606 bonds (distance) P-C4' energy: -71.465 flat angles C4'-P-C4' energy: -89.151 flat angles P-C4'-P energy: -55.378 tors. eta vs tors. theta energy: -78.047 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1018.284520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.284520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.067830 (E_RNA) where: Base-Base interactions energy: -676.629 where: short stacking energy: -290.497 Base-Backbone interact. energy: -0.072 local terms energy: -343.366484 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -73.429 flat angles C4'-P-C4' energy: -79.590 flat angles P-C4'-P energy: -46.697 tors. eta vs tors. theta energy: -86.859 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -973.744086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.744086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.599920 (E_RNA) where: Base-Base interactions energy: -629.121 where: short stacking energy: -298.156 Base-Backbone interact. energy: 1.628 local terms energy: -348.107379 where: bonds (distance) C4'-P energy: -81.485 bonds (distance) P-C4' energy: -76.349 flat angles C4'-P-C4' energy: -80.387 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -73.351 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -897.448107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.448107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.054623 (E_RNA) where: Base-Base interactions energy: -602.314 where: short stacking energy: -268.440 Base-Backbone interact. energy: -2.752 local terms energy: -298.988899 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -70.374 flat angles C4'-P-C4' energy: -81.265 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -68.193 Dist. restrs. and SS energy: 6.607 (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: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -918.613293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.613293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.766465 (E_RNA) where: Base-Base interactions energy: -617.458 where: short stacking energy: -263.536 Base-Backbone interact. energy: 1.633 local terms energy: -303.941720 where: bonds (distance) C4'-P energy: -60.362 bonds (distance) P-C4' energy: -59.923 flat angles C4'-P-C4' energy: -71.115 flat angles P-C4'-P energy: -46.029 tors. eta vs tors. theta energy: -66.513 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1517.476706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.476706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.291863 (E_RNA) where: Base-Base interactions energy: -1049.476 where: short stacking energy: -470.977 Base-Backbone interact. energy: 0.567 local terms energy: -471.382877 where: bonds (distance) C4'-P energy: -79.125 bonds (distance) P-C4' energy: -80.372 flat angles C4'-P-C4' energy: -93.670 flat angles P-C4'-P energy: -74.509 tors. eta vs tors. theta energy: -143.707 Dist. restrs. and SS energy: 2.815 (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: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1523.711299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.711299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.683350 (E_RNA) where: Base-Base interactions energy: -1067.515 where: short stacking energy: -458.541 Base-Backbone interact. energy: -1.284 local terms energy: -457.884936 where: bonds (distance) C4'-P energy: -84.824 bonds (distance) P-C4' energy: -74.124 flat angles C4'-P-C4' energy: -94.154 flat angles P-C4'-P energy: -66.405 tors. eta vs tors. theta energy: -138.378 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1395.025068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.025068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.879511 (E_RNA) where: Base-Base interactions energy: -967.056 where: short stacking energy: -399.101 Base-Backbone interact. energy: -3.519 local terms energy: -425.304407 where: bonds (distance) C4'-P energy: -88.111 bonds (distance) P-C4' energy: -73.233 flat angles C4'-P-C4' energy: -84.476 flat angles P-C4'-P energy: -57.828 tors. eta vs tors. theta energy: -121.657 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1371.329501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.329501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.401310 (E_RNA) where: Base-Base interactions energy: -924.545 where: short stacking energy: -396.936 Base-Backbone interact. energy: -1.711 local terms energy: -449.144370 where: bonds (distance) C4'-P energy: -81.206 bonds (distance) P-C4' energy: -77.344 flat angles C4'-P-C4' energy: -92.319 flat angles P-C4'-P energy: -65.818 tors. eta vs tors. theta energy: -132.458 Dist. restrs. and SS energy: 4.072 (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: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1201.698970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.698970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.220167 (E_RNA) where: Base-Base interactions energy: -793.606 where: short stacking energy: -313.355 Base-Backbone interact. energy: -0.773 local terms energy: -409.841949 where: bonds (distance) C4'-P energy: -81.267 bonds (distance) P-C4' energy: -85.246 flat angles C4'-P-C4' energy: -86.074 flat angles P-C4'-P energy: -59.651 tors. eta vs tors. theta energy: -97.604 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: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1082.036154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.036154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.093826 (E_RNA) where: Base-Base interactions energy: -692.988 where: short stacking energy: -306.021 Base-Backbone interact. energy: 0.218 local terms energy: -392.324556 where: bonds (distance) C4'-P energy: -84.802 bonds (distance) P-C4' energy: -86.146 flat angles C4'-P-C4' energy: -84.864 flat angles P-C4'-P energy: -57.131 tors. eta vs tors. theta energy: -79.383 Dist. restrs. and SS energy: 3.058 (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: 452 Temperature: 1.200000 Total energy: -1005.000264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.000264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.828295 (E_RNA) where: Base-Base interactions energy: -682.336 where: short stacking energy: -288.553 Base-Backbone interact. energy: -3.039 local terms energy: -322.453666 where: bonds (distance) C4'-P energy: -61.107 bonds (distance) P-C4' energy: -62.589 flat angles C4'-P-C4' energy: -68.722 flat angles P-C4'-P energy: -59.808 tors. eta vs tors. theta energy: -70.228 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -962.420059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.420059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.186117 (E_RNA) where: Base-Base interactions energy: -607.410 where: short stacking energy: -271.983 Base-Backbone interact. energy: -1.687 local terms energy: -355.088937 where: bonds (distance) C4'-P energy: -74.059 bonds (distance) P-C4' energy: -75.629 flat angles C4'-P-C4' energy: -79.865 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -80.259 Dist. restrs. and SS energy: 1.766 (S_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: 452 Temperature: 1.300000 Total energy: -893.392322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.392322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.996576 (E_RNA) where: Base-Base interactions energy: -586.350 where: short stacking energy: -246.541 Base-Backbone interact. energy: -3.330 local terms energy: -305.316059 where: bonds (distance) C4'-P energy: -62.280 bonds (distance) P-C4' energy: -64.098 flat angles C4'-P-C4' energy: -71.983 flat angles P-C4'-P energy: -45.116 tors. eta vs tors. theta energy: -61.838 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -879.836399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.836399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.857372 (E_RNA) where: Base-Base interactions energy: -595.515 where: short stacking energy: -254.317 Base-Backbone interact. energy: 2.915 local terms energy: -289.257398 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -66.210 flat angles P-C4'-P energy: -42.287 tors. eta vs tors. theta energy: -64.889 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1534.807932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.807932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.208403 (E_RNA) where: Base-Base interactions energy: -1057.125 where: short stacking energy: -471.285 Base-Backbone interact. energy: -1.115 local terms energy: -480.968235 where: bonds (distance) C4'-P energy: -82.097 bonds (distance) P-C4' energy: -77.387 flat angles C4'-P-C4' energy: -108.575 flat angles P-C4'-P energy: -62.197 tors. eta vs tors. theta energy: -150.711 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1526.613477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.613477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.893187 (E_RNA) where: Base-Base interactions energy: -1064.866 where: short stacking energy: -423.488 Base-Backbone interact. energy: 1.207 local terms energy: -466.234261 where: bonds (distance) C4'-P energy: -82.469 bonds (distance) P-C4' energy: -81.510 flat angles C4'-P-C4' energy: -90.941 flat angles P-C4'-P energy: -69.490 tors. eta vs tors. theta energy: -141.824 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: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1392.922765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.922765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.817772 (E_RNA) where: Base-Base interactions energy: -956.511 where: short stacking energy: -394.659 Base-Backbone interact. energy: -3.074 local terms energy: -434.232953 where: bonds (distance) C4'-P energy: -84.352 bonds (distance) P-C4' energy: -77.362 flat angles C4'-P-C4' energy: -96.479 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -122.365 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: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1359.958148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.958148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.309327 (E_RNA) where: Base-Base interactions energy: -926.820 where: short stacking energy: -389.224 Base-Backbone interact. energy: 0.574 local terms energy: -438.063074 where: bonds (distance) C4'-P energy: -81.294 bonds (distance) P-C4' energy: -79.403 flat angles C4'-P-C4' energy: -84.233 flat angles P-C4'-P energy: -66.312 tors. eta vs tors. theta energy: -126.821 Dist. restrs. and SS energy: 4.351 (S_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: 453 Temperature: 1.100000 Total energy: -1235.625129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.625129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.810988 (E_RNA) where: Base-Base interactions energy: -828.992 where: short stacking energy: -364.428 Base-Backbone interact. energy: 0.375 local terms energy: -408.194083 where: bonds (distance) C4'-P energy: -74.080 bonds (distance) P-C4' energy: -89.821 flat angles C4'-P-C4' energy: -90.940 flat angles P-C4'-P energy: -53.829 tors. eta vs tors. theta energy: -99.524 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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1045.576371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.576371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.382104 (E_RNA) where: Base-Base interactions energy: -684.531 where: short stacking energy: -293.187 Base-Backbone interact. energy: -3.186 local terms energy: -361.664844 where: bonds (distance) C4'-P energy: -76.147 bonds (distance) P-C4' energy: -69.972 flat angles C4'-P-C4' energy: -85.080 flat angles P-C4'-P energy: -48.795 tors. eta vs tors. theta energy: -81.672 Dist. restrs. and SS energy: 3.806 (S_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: 453 Temperature: 1.200000 Total energy: -1042.564765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.564765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.464816 (E_RNA) where: Base-Base interactions energy: -687.903 where: short stacking energy: -314.246 Base-Backbone interact. energy: 0.106 local terms energy: -356.667440 where: bonds (distance) C4'-P energy: -80.220 bonds (distance) P-C4' energy: -64.815 flat angles C4'-P-C4' energy: -76.734 flat angles P-C4'-P energy: -50.794 tors. eta vs tors. theta energy: -84.104 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: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -965.147507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.147507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.740620 (E_RNA) where: Base-Base interactions energy: -620.968 where: short stacking energy: -280.513 Base-Backbone interact. energy: -2.331 local terms energy: -344.441997 where: bonds (distance) C4'-P energy: -69.406 bonds (distance) P-C4' energy: -84.222 flat angles C4'-P-C4' energy: -62.338 flat angles P-C4'-P energy: -51.360 tors. eta vs tors. theta energy: -77.116 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -933.720026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.720026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.784483 (E_RNA) where: Base-Base interactions energy: -608.763 where: short stacking energy: -266.752 Base-Backbone interact. energy: -1.146 local terms energy: -326.875548 where: bonds (distance) C4'-P energy: -76.787 bonds (distance) P-C4' energy: -64.122 flat angles C4'-P-C4' energy: -72.699 flat angles P-C4'-P energy: -44.637 tors. eta vs tors. theta energy: -68.631 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -878.364523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.364523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.265821 (E_RNA) where: Base-Base interactions energy: -566.502 where: short stacking energy: -237.541 Base-Backbone interact. energy: -0.748 local terms energy: -315.015799 where: bonds (distance) C4'-P energy: -60.220 bonds (distance) P-C4' energy: -87.989 flat angles C4'-P-C4' energy: -72.908 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -60.793 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1555.287166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.287166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.418349 (E_RNA) where: Base-Base interactions energy: -1061.974 where: short stacking energy: -439.312 Base-Backbone interact. energy: -2.972 local terms energy: -493.471689 where: bonds (distance) C4'-P energy: -89.730 bonds (distance) P-C4' energy: -89.534 flat angles C4'-P-C4' energy: -96.216 flat angles P-C4'-P energy: -75.638 tors. eta vs tors. theta energy: -142.354 Dist. restrs. and SS energy: 3.131 (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: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1510.734116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.734116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.441813 (E_RNA) where: Base-Base interactions energy: -1024.844 where: short stacking energy: -423.639 Base-Backbone interact. energy: -1.016 local terms energy: -487.581330 where: bonds (distance) C4'-P energy: -89.268 bonds (distance) P-C4' energy: -91.043 flat angles C4'-P-C4' energy: -102.552 flat angles P-C4'-P energy: -74.115 tors. eta vs tors. theta energy: -130.604 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1396.581148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.581148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.568916 (E_RNA) where: Base-Base interactions energy: -965.283 where: short stacking energy: -410.676 Base-Backbone interact. energy: -3.511 local terms energy: -432.774692 where: bonds (distance) C4'-P energy: -66.535 bonds (distance) P-C4' energy: -81.728 flat angles C4'-P-C4' energy: -96.303 flat angles P-C4'-P energy: -65.174 tors. eta vs tors. theta energy: -123.034 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1368.991939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.991939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.556683 (E_RNA) where: Base-Base interactions energy: -949.865 where: short stacking energy: -402.075 Base-Backbone interact. energy: -0.620 local terms energy: -424.071486 where: bonds (distance) C4'-P energy: -81.405 bonds (distance) P-C4' energy: -79.577 flat angles C4'-P-C4' energy: -85.266 flat angles P-C4'-P energy: -57.105 tors. eta vs tors. theta energy: -120.719 Dist. restrs. and SS energy: 5.565 (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: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1260.554527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.554527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.525759 (E_RNA) where: Base-Base interactions energy: -838.466 where: short stacking energy: -368.822 Base-Backbone interact. energy: -0.183 local terms energy: -422.876738 where: bonds (distance) C4'-P energy: -86.863 bonds (distance) P-C4' energy: -82.961 flat angles C4'-P-C4' energy: -83.802 flat angles P-C4'-P energy: -58.588 tors. eta vs tors. theta energy: -110.662 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1073.872718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.872718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.485420 (E_RNA) where: Base-Base interactions energy: -692.994 where: short stacking energy: -306.533 Base-Backbone interact. energy: -1.285 local terms energy: -381.206093 where: bonds (distance) C4'-P energy: -87.871 bonds (distance) P-C4' energy: -71.462 flat angles C4'-P-C4' energy: -87.173 flat angles P-C4'-P energy: -46.309 tors. eta vs tors. theta energy: -88.391 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: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1066.727429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.727429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.112236 (E_RNA) where: Base-Base interactions energy: -710.882 where: short stacking energy: -308.729 Base-Backbone interact. energy: 2.143 local terms energy: -359.372673 where: bonds (distance) C4'-P energy: -70.624 bonds (distance) P-C4' energy: -81.060 flat angles C4'-P-C4' energy: -74.989 flat angles P-C4'-P energy: -44.949 tors. eta vs tors. theta energy: -87.751 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: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -985.258438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.258438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.116890 (E_RNA) where: Base-Base interactions energy: -646.262 where: short stacking energy: -280.783 Base-Backbone interact. energy: -1.918 local terms energy: -339.937720 where: bonds (distance) C4'-P energy: -70.902 bonds (distance) P-C4' energy: -71.535 flat angles C4'-P-C4' energy: -65.877 flat angles P-C4'-P energy: -60.403 tors. eta vs tors. theta energy: -71.221 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: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -969.552400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.552400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.679926 (E_RNA) where: Base-Base interactions energy: -613.621 where: short stacking energy: -270.146 Base-Backbone interact. energy: 1.294 local terms energy: -358.353344 where: bonds (distance) C4'-P energy: -72.604 bonds (distance) P-C4' energy: -86.011 flat angles C4'-P-C4' energy: -84.169 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -73.549 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: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -912.551246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.551246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.706829 (E_RNA) where: Base-Base interactions energy: -594.042 where: short stacking energy: -260.477 Base-Backbone interact. energy: 2.457 local terms energy: -323.121917 where: bonds (distance) C4'-P energy: -74.106 bonds (distance) P-C4' energy: -89.571 flat angles C4'-P-C4' energy: -68.020 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 2.156 (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: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1561.566597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.566597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.023139 (E_RNA) where: Base-Base interactions energy: -1101.663 where: short stacking energy: -459.681 Base-Backbone interact. energy: 0.524 local terms energy: -462.883757 where: bonds (distance) C4'-P energy: -82.525 bonds (distance) P-C4' energy: -80.441 flat angles C4'-P-C4' energy: -93.194 flat angles P-C4'-P energy: -62.981 tors. eta vs tors. theta energy: -143.742 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1488.423471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.423471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.726252 (E_RNA) where: Base-Base interactions energy: -1024.189 where: short stacking energy: -445.962 Base-Backbone interact. energy: -1.551 local terms energy: -465.986322 where: bonds (distance) C4'-P energy: -73.921 bonds (distance) P-C4' energy: -82.696 flat angles C4'-P-C4' energy: -99.768 flat angles P-C4'-P energy: -68.037 tors. eta vs tors. theta energy: -141.564 Dist. restrs. and SS energy: 3.303 (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: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1430.551941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.551941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.958702 (E_RNA) where: Base-Base interactions energy: -990.967 where: short stacking energy: -415.589 Base-Backbone interact. energy: -1.568 local terms energy: -445.424219 where: bonds (distance) C4'-P energy: -67.591 bonds (distance) P-C4' energy: -79.368 flat angles C4'-P-C4' energy: -100.426 flat angles P-C4'-P energy: -70.780 tors. eta vs tors. theta energy: -127.259 Dist. restrs. and SS energy: 7.407 (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: 455 Temperature: 1.050000 Total energy: -1356.151953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.151953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.925230 (E_RNA) where: Base-Base interactions energy: -943.930 where: short stacking energy: -394.369 Base-Backbone interact. energy: 1.482 local terms energy: -419.476892 where: bonds (distance) C4'-P energy: -71.352 bonds (distance) P-C4' energy: -80.408 flat angles C4'-P-C4' energy: -84.740 flat angles P-C4'-P energy: -61.668 tors. eta vs tors. theta energy: -121.310 Dist. restrs. and SS energy: 5.773 (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: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1253.654634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.654634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.669508 (E_RNA) where: Base-Base interactions energy: -825.666 where: short stacking energy: -351.430 Base-Backbone interact. energy: -1.266 local terms energy: -427.737346 where: bonds (distance) C4'-P energy: -80.705 bonds (distance) P-C4' energy: -80.913 flat angles C4'-P-C4' energy: -86.796 flat angles P-C4'-P energy: -65.989 tors. eta vs tors. theta energy: -113.333 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: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1091.616826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.616826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.419508 (E_RNA) where: Base-Base interactions energy: -705.878 where: short stacking energy: -300.964 Base-Backbone interact. energy: 0.667 local terms energy: -387.209265 where: bonds (distance) C4'-P energy: -83.733 bonds (distance) P-C4' energy: -74.305 flat angles C4'-P-C4' energy: -83.921 flat angles P-C4'-P energy: -59.313 tors. eta vs tors. theta energy: -85.937 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1026.544956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.544956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.687582 (E_RNA) where: Base-Base interactions energy: -666.796 where: short stacking energy: -317.942 Base-Backbone interact. energy: -0.457 local terms energy: -360.434506 where: bonds (distance) C4'-P energy: -78.842 bonds (distance) P-C4' energy: -77.329 flat angles C4'-P-C4' energy: -77.585 flat angles P-C4'-P energy: -46.198 tors. eta vs tors. theta energy: -80.480 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -983.267680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.267680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.828810 (E_RNA) where: Base-Base interactions energy: -626.859 where: short stacking energy: -271.757 Base-Backbone interact. energy: -2.611 local terms energy: -356.358029 where: bonds (distance) C4'-P energy: -75.593 bonds (distance) P-C4' energy: -65.553 flat angles C4'-P-C4' energy: -86.312 flat angles P-C4'-P energy: -49.012 tors. eta vs tors. theta energy: -79.889 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -936.748281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.748281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.655280 (E_RNA) where: Base-Base interactions energy: -622.412 where: short stacking energy: -286.092 Base-Backbone interact. energy: -0.558 local terms energy: -314.685673 where: bonds (distance) C4'-P energy: -67.969 bonds (distance) P-C4' energy: -64.108 flat angles C4'-P-C4' energy: -64.830 flat angles P-C4'-P energy: -47.099 tors. eta vs tors. theta energy: -70.681 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: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -898.094991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.094991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.558435 (E_RNA) where: Base-Base interactions energy: -582.375 where: short stacking energy: -249.506 Base-Backbone interact. energy: -2.151 local terms energy: -317.032589 where: bonds (distance) C4'-P energy: -71.410 bonds (distance) P-C4' energy: -69.441 flat angles C4'-P-C4' energy: -80.842 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -63.094 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: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1559.168826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.168826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.509344 (E_RNA) where: Base-Base interactions energy: -1067.740 where: short stacking energy: -454.866 Base-Backbone interact. energy: -1.521 local terms energy: -492.249058 where: bonds (distance) C4'-P energy: -78.027 bonds (distance) P-C4' energy: -89.227 flat angles C4'-P-C4' energy: -106.358 flat angles P-C4'-P energy: -75.675 tors. eta vs tors. theta energy: -142.962 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1479.324530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.324530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.204465 (E_RNA) where: Base-Base interactions energy: -1026.351 where: short stacking energy: -432.757 Base-Backbone interact. energy: -0.711 local terms energy: -455.143038 where: bonds (distance) C4'-P energy: -87.554 bonds (distance) P-C4' energy: -81.450 flat angles C4'-P-C4' energy: -97.504 flat angles P-C4'-P energy: -51.729 tors. eta vs tors. theta energy: -136.905 Dist. restrs. and SS energy: 2.880 (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: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1428.314667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.314667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.875289 (E_RNA) where: Base-Base interactions energy: -966.749 where: short stacking energy: -394.446 Base-Backbone interact. energy: -4.261 local terms energy: -466.865439 where: bonds (distance) C4'-P energy: -86.677 bonds (distance) P-C4' energy: -80.955 flat angles C4'-P-C4' energy: -95.403 flat angles P-C4'-P energy: -70.186 tors. eta vs tors. theta energy: -133.643 Dist. restrs. and SS energy: 9.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1398.325281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.325281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.791965 (E_RNA) where: Base-Base interactions energy: -967.450 where: short stacking energy: -406.405 Base-Backbone interact. energy: 0.434 local terms energy: -438.775919 where: bonds (distance) C4'-P energy: -70.964 bonds (distance) P-C4' energy: -80.808 flat angles C4'-P-C4' energy: -91.595 flat angles P-C4'-P energy: -65.234 tors. eta vs tors. theta energy: -130.175 Dist. restrs. and SS energy: 7.467 (S_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: 456 Temperature: 1.100000 Total energy: -1218.892405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.892405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.346195 (E_RNA) where: Base-Base interactions energy: -817.153 where: short stacking energy: -343.909 Base-Backbone interact. energy: 0.757 local terms energy: -402.949637 where: bonds (distance) C4'-P energy: -71.129 bonds (distance) P-C4' energy: -75.617 flat angles C4'-P-C4' energy: -84.946 flat angles P-C4'-P energy: -59.965 tors. eta vs tors. theta energy: -111.294 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1065.780681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.780681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.939133 (E_RNA) where: Base-Base interactions energy: -696.951 where: short stacking energy: -296.634 Base-Backbone interact. energy: -2.559 local terms energy: -367.428369 where: bonds (distance) C4'-P energy: -82.272 bonds (distance) P-C4' energy: -70.309 flat angles C4'-P-C4' energy: -74.817 flat angles P-C4'-P energy: -51.601 tors. eta vs tors. theta energy: -88.430 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1008.819594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.819594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.903171 (E_RNA) where: Base-Base interactions energy: -649.984 where: short stacking energy: -291.061 Base-Backbone interact. energy: 0.992 local terms energy: -362.911390 where: bonds (distance) C4'-P energy: -74.669 bonds (distance) P-C4' energy: -75.028 flat angles C4'-P-C4' energy: -79.890 flat angles P-C4'-P energy: -47.088 tors. eta vs tors. theta energy: -86.236 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -978.147203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.147203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.173291 (E_RNA) where: Base-Base interactions energy: -646.737 where: short stacking energy: -276.353 Base-Backbone interact. energy: 1.260 local terms energy: -334.696915 where: bonds (distance) C4'-P energy: -59.744 bonds (distance) P-C4' energy: -82.735 flat angles C4'-P-C4' energy: -79.692 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -69.701 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: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -929.987810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.987810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.184814 (E_RNA) where: Base-Base interactions energy: -628.650 where: short stacking energy: -278.251 Base-Backbone interact. energy: -0.147 local terms energy: -303.388048 where: bonds (distance) C4'-P energy: -60.758 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -78.003 flat angles P-C4'-P energy: -50.830 tors. eta vs tors. theta energy: -58.151 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -884.344476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.344476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.792989 (E_RNA) where: Base-Base interactions energy: -580.133 where: short stacking energy: -241.773 Base-Backbone interact. energy: -0.419 local terms energy: -306.241070 where: bonds (distance) C4'-P energy: -72.837 bonds (distance) P-C4' energy: -76.131 flat angles C4'-P-C4' energy: -68.437 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -54.034 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: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1552.328967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.328967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.919269 (E_RNA) where: Base-Base interactions energy: -1063.925 where: short stacking energy: -430.261 Base-Backbone interact. energy: 0.816 local terms energy: -492.809958 where: bonds (distance) C4'-P energy: -85.590 bonds (distance) P-C4' energy: -94.566 flat angles C4'-P-C4' energy: -98.466 flat angles P-C4'-P energy: -73.521 tors. eta vs tors. theta energy: -140.667 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1501.182566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.182566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.661951 (E_RNA) where: Base-Base interactions energy: -1034.640 where: short stacking energy: -448.740 Base-Backbone interact. energy: -0.053 local terms energy: -468.968376 where: bonds (distance) C4'-P energy: -82.903 bonds (distance) P-C4' energy: -78.320 flat angles C4'-P-C4' energy: -103.337 flat angles P-C4'-P energy: -69.385 tors. eta vs tors. theta energy: -135.024 Dist. restrs. and SS energy: 2.479 (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: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1425.885336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.885336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.960067 (E_RNA) where: Base-Base interactions energy: -974.546 where: short stacking energy: -404.097 Base-Backbone interact. energy: -2.670 local terms energy: -455.743945 where: bonds (distance) C4'-P energy: -84.413 bonds (distance) P-C4' energy: -80.549 flat angles C4'-P-C4' energy: -87.164 flat angles P-C4'-P energy: -69.840 tors. eta vs tors. theta energy: -133.778 Dist. restrs. and SS energy: 7.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1394.660051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.660051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.135026 (E_RNA) where: Base-Base interactions energy: -958.240 where: short stacking energy: -393.558 Base-Backbone interact. energy: -0.635 local terms energy: -440.259897 where: bonds (distance) C4'-P energy: -73.761 bonds (distance) P-C4' energy: -79.472 flat angles C4'-P-C4' energy: -92.643 flat angles P-C4'-P energy: -61.996 tors. eta vs tors. theta energy: -132.388 Dist. restrs. and SS energy: 4.475 (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: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1190.864438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.864438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.865355 (E_RNA) where: Base-Base interactions energy: -790.846 where: short stacking energy: -329.519 Base-Backbone interact. energy: -0.744 local terms energy: -400.275932 where: bonds (distance) C4'-P energy: -71.318 bonds (distance) P-C4' energy: -77.267 flat angles C4'-P-C4' energy: -94.349 flat angles P-C4'-P energy: -50.525 tors. eta vs tors. theta energy: -106.817 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: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1033.401691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.401691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.371503 (E_RNA) where: Base-Base interactions energy: -679.066 where: short stacking energy: -297.604 Base-Backbone interact. energy: -1.306 local terms energy: -354.000129 where: bonds (distance) C4'-P energy: -76.135 bonds (distance) P-C4' energy: -70.558 flat angles C4'-P-C4' energy: -78.072 flat angles P-C4'-P energy: -48.300 tors. eta vs tors. theta energy: -80.935 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: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1006.171626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.171626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.977358 (E_RNA) where: Base-Base interactions energy: -665.284 where: short stacking energy: -271.244 Base-Backbone interact. energy: -1.554 local terms energy: -340.139378 where: bonds (distance) C4'-P energy: -73.136 bonds (distance) P-C4' energy: -66.836 flat angles C4'-P-C4' energy: -79.125 flat angles P-C4'-P energy: -46.271 tors. eta vs tors. theta energy: -74.771 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1002.960204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.960204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.341769 (E_RNA) where: Base-Base interactions energy: -626.585 where: short stacking energy: -278.808 Base-Backbone interact. energy: 0.388 local terms energy: -378.144282 where: bonds (distance) C4'-P energy: -82.741 bonds (distance) P-C4' energy: -83.576 flat angles C4'-P-C4' energy: -69.571 flat angles P-C4'-P energy: -58.454 tors. eta vs tors. theta energy: -83.802 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: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -929.845663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.845663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.748388 (E_RNA) where: Base-Base interactions energy: -602.797 where: short stacking energy: -259.474 Base-Backbone interact. energy: 3.740 local terms energy: -334.691411 where: bonds (distance) C4'-P energy: -65.937 bonds (distance) P-C4' energy: -79.676 flat angles C4'-P-C4' energy: -69.133 flat angles P-C4'-P energy: -47.815 tors. eta vs tors. theta energy: -72.131 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -862.288709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.288709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.901456 (E_RNA) where: Base-Base interactions energy: -572.135 where: short stacking energy: -245.104 Base-Backbone interact. energy: -1.016 local terms energy: -292.750633 where: bonds (distance) C4'-P energy: -59.915 bonds (distance) P-C4' energy: -72.348 flat angles C4'-P-C4' energy: -70.556 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -56.514 Dist. restrs. and SS energy: 3.613 (S_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: 458 Temperature: 0.900000 Total energy: -1555.112568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.112568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.604306 (E_RNA) where: Base-Base interactions energy: -1075.510 where: short stacking energy: -452.801 Base-Backbone interact. energy: -2.094 local terms energy: -481.999707 where: bonds (distance) C4'-P energy: -81.693 bonds (distance) P-C4' energy: -91.500 flat angles C4'-P-C4' energy: -101.990 flat angles P-C4'-P energy: -62.305 tors. eta vs tors. theta energy: -144.512 Dist. restrs. and SS energy: 4.492 (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: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1501.096089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.096089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.356289 (E_RNA) where: Base-Base interactions energy: -1035.674 where: short stacking energy: -425.512 Base-Backbone interact. energy: 0.731 local terms energy: -468.413035 where: bonds (distance) C4'-P energy: -83.179 bonds (distance) P-C4' energy: -81.735 flat angles C4'-P-C4' energy: -94.032 flat angles P-C4'-P energy: -70.673 tors. eta vs tors. theta energy: -138.794 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1429.547822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.547822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.438372 (E_RNA) where: Base-Base interactions energy: -994.676 where: short stacking energy: -414.828 Base-Backbone interact. energy: 2.409 local terms energy: -444.171091 where: bonds (distance) C4'-P energy: -84.351 bonds (distance) P-C4' energy: -76.344 flat angles C4'-P-C4' energy: -91.760 flat angles P-C4'-P energy: -58.340 tors. eta vs tors. theta energy: -133.376 Dist. restrs. and SS energy: 6.891 (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: 458 Temperature: 1.050000 Total energy: -1363.004226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.004226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.798292 (E_RNA) where: Base-Base interactions energy: -947.611 where: short stacking energy: -393.701 Base-Backbone interact. energy: 0.981 local terms energy: -422.168381 where: bonds (distance) C4'-P energy: -62.980 bonds (distance) P-C4' energy: -84.184 flat angles C4'-P-C4' energy: -95.747 flat angles P-C4'-P energy: -57.077 tors. eta vs tors. theta energy: -122.181 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1195.158923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.158923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.666658 (E_RNA) where: Base-Base interactions energy: -799.670 where: short stacking energy: -350.296 Base-Backbone interact. energy: -3.598 local terms energy: -392.398708 where: bonds (distance) C4'-P energy: -74.553 bonds (distance) P-C4' energy: -67.861 flat angles C4'-P-C4' energy: -85.941 flat angles P-C4'-P energy: -56.777 tors. eta vs tors. theta energy: -107.266 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1044.160569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.160569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.031298 (E_RNA) where: Base-Base interactions energy: -699.274 where: short stacking energy: -288.664 Base-Backbone interact. energy: -1.001 local terms energy: -344.756294 where: bonds (distance) C4'-P energy: -76.750 bonds (distance) P-C4' energy: -77.569 flat angles C4'-P-C4' energy: -72.306 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -76.574 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1029.962155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.962155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.896372 (E_RNA) where: Base-Base interactions energy: -664.177 where: short stacking energy: -299.856 Base-Backbone interact. energy: -1.731 local terms energy: -364.988057 where: bonds (distance) C4'-P energy: -67.784 bonds (distance) P-C4' energy: -71.417 flat angles C4'-P-C4' energy: -80.906 flat angles P-C4'-P energy: -56.401 tors. eta vs tors. theta energy: -88.480 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: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -959.324206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.324206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.435330 (E_RNA) where: Base-Base interactions energy: -641.753 where: short stacking energy: -270.691 Base-Backbone interact. energy: -0.718 local terms energy: -320.964896 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -58.916 flat angles C4'-P-C4' energy: -84.106 flat angles P-C4'-P energy: -50.581 tors. eta vs tors. theta energy: -69.223 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: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -883.919079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.919079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.136975 (E_RNA) where: Base-Base interactions energy: -560.989 where: short stacking energy: -231.160 Base-Backbone interact. energy: -1.252 local terms energy: -323.895238 where: bonds (distance) C4'-P energy: -72.817 bonds (distance) P-C4' energy: -58.777 flat angles C4'-P-C4' energy: -82.156 flat angles P-C4'-P energy: -55.351 tors. eta vs tors. theta energy: -54.794 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: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -894.182744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.182744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.974315 (E_RNA) where: Base-Base interactions energy: -579.616 where: short stacking energy: -254.236 Base-Backbone interact. energy: -0.562 local terms energy: -315.796017 where: bonds (distance) C4'-P energy: -66.553 bonds (distance) P-C4' energy: -82.201 flat angles C4'-P-C4' energy: -71.574 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -61.648 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: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1563.430751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.430751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.057017 (E_RNA) where: Base-Base interactions energy: -1077.740 where: short stacking energy: -456.427 Base-Backbone interact. energy: -2.022 local terms energy: -487.294774 where: bonds (distance) C4'-P energy: -88.516 bonds (distance) P-C4' energy: -82.512 flat angles C4'-P-C4' energy: -96.709 flat angles P-C4'-P energy: -73.629 tors. eta vs tors. theta energy: -145.930 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1499.909421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.909421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.745171 (E_RNA) where: Base-Base interactions energy: -1031.805 where: short stacking energy: -452.588 Base-Backbone interact. energy: -0.252 local terms energy: -470.688259 where: bonds (distance) C4'-P energy: -91.451 bonds (distance) P-C4' energy: -79.527 flat angles C4'-P-C4' energy: -104.495 flat angles P-C4'-P energy: -59.406 tors. eta vs tors. theta energy: -135.810 Dist. restrs. and SS energy: 2.836 (S_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: 459 Temperature: 1.000000 Total energy: -1430.032022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.032022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.932442 (E_RNA) where: Base-Base interactions energy: -980.629 where: short stacking energy: -419.776 Base-Backbone interact. energy: -3.758 local terms energy: -446.545455 where: bonds (distance) C4'-P energy: -73.250 bonds (distance) P-C4' energy: -87.070 flat angles C4'-P-C4' energy: -94.384 flat angles P-C4'-P energy: -61.105 tors. eta vs tors. theta energy: -130.735 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1368.246860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.246860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.267785 (E_RNA) where: Base-Base interactions energy: -914.645 where: short stacking energy: -383.945 Base-Backbone interact. energy: -0.402 local terms energy: -460.220441 where: bonds (distance) C4'-P energy: -83.611 bonds (distance) P-C4' energy: -82.421 flat angles C4'-P-C4' energy: -94.629 flat angles P-C4'-P energy: -72.290 tors. eta vs tors. theta energy: -127.270 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1199.657467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.657467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.431137 (E_RNA) where: Base-Base interactions energy: -797.373 where: short stacking energy: -345.025 Base-Backbone interact. energy: -1.508 local terms energy: -401.550047 where: bonds (distance) C4'-P energy: -70.857 bonds (distance) P-C4' energy: -81.575 flat angles C4'-P-C4' energy: -85.284 flat angles P-C4'-P energy: -57.719 tors. eta vs tors. theta energy: -106.116 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: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1021.628831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.628831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.838622 (E_RNA) where: Base-Base interactions energy: -663.888 where: short stacking energy: -300.984 Base-Backbone interact. energy: 4.054 local terms energy: -363.004905 where: bonds (distance) C4'-P energy: -71.016 bonds (distance) P-C4' energy: -87.450 flat angles C4'-P-C4' energy: -88.209 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -73.103 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1023.675904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.675904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.131048 (E_RNA) where: Base-Base interactions energy: -688.355 where: short stacking energy: -317.072 Base-Backbone interact. energy: -0.776 local terms energy: -336.000294 where: bonds (distance) C4'-P energy: -73.208 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -82.205 flat angles P-C4'-P energy: -45.205 tors. eta vs tors. theta energy: -80.295 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -955.169321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.169321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.551080 (E_RNA) where: Base-Base interactions energy: -623.619 where: short stacking energy: -284.120 Base-Backbone interact. energy: -2.198 local terms energy: -330.733656 where: bonds (distance) C4'-P energy: -67.229 bonds (distance) P-C4' energy: -69.382 flat angles C4'-P-C4' energy: -80.660 flat angles P-C4'-P energy: -47.385 tors. eta vs tors. theta energy: -66.078 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: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -947.208950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.208950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.195263 (E_RNA) where: Base-Base interactions energy: -605.819 where: short stacking energy: -257.784 Base-Backbone interact. energy: 1.565 local terms energy: -345.941965 where: bonds (distance) C4'-P energy: -66.596 bonds (distance) P-C4' energy: -80.800 flat angles C4'-P-C4' energy: -87.736 flat angles P-C4'-P energy: -46.873 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -875.396343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.396343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.545840 (E_RNA) where: Base-Base interactions energy: -576.651 where: short stacking energy: -252.002 Base-Backbone interact. energy: 0.351 local terms energy: -300.245193 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -62.109 flat angles C4'-P-C4' energy: -78.328 flat angles P-C4'-P energy: -53.386 tors. eta vs tors. theta energy: -50.031 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: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1570.414966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.414966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.791932 (E_RNA) where: Base-Base interactions energy: -1099.583 where: short stacking energy: -450.970 Base-Backbone interact. energy: -1.245 local terms energy: -472.963723 where: bonds (distance) C4'-P energy: -78.334 bonds (distance) P-C4' energy: -85.639 flat angles C4'-P-C4' energy: -102.639 flat angles P-C4'-P energy: -65.779 tors. eta vs tors. theta energy: -140.572 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1480.301285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.301285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.037315 (E_RNA) where: Base-Base interactions energy: -1016.667 where: short stacking energy: -437.211 Base-Backbone interact. energy: -1.861 local terms energy: -465.509234 where: bonds (distance) C4'-P energy: -78.321 bonds (distance) P-C4' energy: -87.545 flat angles C4'-P-C4' energy: -92.574 flat angles P-C4'-P energy: -69.606 tors. eta vs tors. theta energy: -137.464 Dist. restrs. and SS energy: 3.736 (S_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: 460 Temperature: 1.000000 Total energy: -1424.186107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.186107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.271210 (E_RNA) where: Base-Base interactions energy: -973.532 where: short stacking energy: -432.303 Base-Backbone interact. energy: -4.347 local terms energy: -447.392917 where: bonds (distance) C4'-P energy: -79.481 bonds (distance) P-C4' energy: -84.755 flat angles C4'-P-C4' energy: -82.473 flat angles P-C4'-P energy: -74.605 tors. eta vs tors. theta energy: -126.079 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: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1350.423399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.423399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.320861 (E_RNA) where: Base-Base interactions energy: -921.509 where: short stacking energy: -390.773 Base-Backbone interact. energy: -0.519 local terms energy: -433.292363 where: bonds (distance) C4'-P energy: -78.124 bonds (distance) P-C4' energy: -87.594 flat angles C4'-P-C4' energy: -85.488 flat angles P-C4'-P energy: -62.791 tors. eta vs tors. theta energy: -119.295 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1152.451028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.451028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.826730 (E_RNA) where: Base-Base interactions energy: -730.955 where: short stacking energy: -332.127 Base-Backbone interact. energy: -1.414 local terms energy: -421.457476 where: bonds (distance) C4'-P energy: -80.051 bonds (distance) P-C4' energy: -84.738 flat angles C4'-P-C4' energy: -92.600 flat angles P-C4'-P energy: -60.931 tors. eta vs tors. theta energy: -103.137 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1047.237490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.237490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.617888 (E_RNA) where: Base-Base interactions energy: -666.898 where: short stacking energy: -303.013 Base-Backbone interact. energy: 0.935 local terms energy: -382.655480 where: bonds (distance) C4'-P energy: -72.490 bonds (distance) P-C4' energy: -77.941 flat angles C4'-P-C4' energy: -90.909 flat angles P-C4'-P energy: -64.045 tors. eta vs tors. theta energy: -77.271 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1025.880396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.880396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.968269 (E_RNA) where: Base-Base interactions energy: -676.946 where: short stacking energy: -331.985 Base-Backbone interact. energy: 0.296 local terms energy: -351.318485 where: bonds (distance) C4'-P energy: -78.014 bonds (distance) P-C4' energy: -64.138 flat angles C4'-P-C4' energy: -76.707 flat angles P-C4'-P energy: -49.110 tors. eta vs tors. theta energy: -83.350 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -976.587909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.587909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.118074 (E_RNA) where: Base-Base interactions energy: -628.362 where: short stacking energy: -295.858 Base-Backbone interact. energy: 1.695 local terms energy: -351.450711 where: bonds (distance) C4'-P energy: -66.219 bonds (distance) P-C4' energy: -72.885 flat angles C4'-P-C4' energy: -81.048 flat angles P-C4'-P energy: -47.943 tors. eta vs tors. theta energy: -83.356 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -969.798209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.798209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.335357 (E_RNA) where: Base-Base interactions energy: -642.394 where: short stacking energy: -287.797 Base-Backbone interact. energy: 0.521 local terms energy: -330.461502 where: bonds (distance) C4'-P energy: -68.326 bonds (distance) P-C4' energy: -60.244 flat angles C4'-P-C4' energy: -70.969 flat angles P-C4'-P energy: -58.763 tors. eta vs tors. theta energy: -72.159 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -890.850760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.850760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.521210 (E_RNA) where: Base-Base interactions energy: -597.225 where: short stacking energy: -235.263 Base-Backbone interact. energy: -1.412 local terms energy: -294.883758 where: bonds (distance) C4'-P energy: -62.003 bonds (distance) P-C4' energy: -63.272 flat angles C4'-P-C4' energy: -83.776 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -61.988 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: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1554.666168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.666168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.762721 (E_RNA) where: Base-Base interactions energy: -1070.092 where: short stacking energy: -433.839 Base-Backbone interact. energy: -1.691 local terms energy: -485.979806 where: bonds (distance) C4'-P energy: -81.377 bonds (distance) P-C4' energy: -94.173 flat angles C4'-P-C4' energy: -104.273 flat angles P-C4'-P energy: -65.249 tors. eta vs tors. theta energy: -140.908 Dist. restrs. and SS energy: 3.097 (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: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1492.796663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.796663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.344803 (E_RNA) where: Base-Base interactions energy: -1015.195 where: short stacking energy: -425.433 Base-Backbone interact. energy: -0.783 local terms energy: -479.367018 where: bonds (distance) C4'-P energy: -83.490 bonds (distance) P-C4' energy: -83.861 flat angles C4'-P-C4' energy: -91.846 flat angles P-C4'-P energy: -75.843 tors. eta vs tors. theta energy: -144.327 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: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1402.198541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.198541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.215688 (E_RNA) where: Base-Base interactions energy: -971.950 where: short stacking energy: -402.032 Base-Backbone interact. energy: -3.571 local terms energy: -427.695048 where: bonds (distance) C4'-P energy: -75.773 bonds (distance) P-C4' energy: -79.182 flat angles C4'-P-C4' energy: -91.218 flat angles P-C4'-P energy: -58.948 tors. eta vs tors. theta energy: -122.574 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1359.289989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.289989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.337980 (E_RNA) where: Base-Base interactions energy: -931.479 where: short stacking energy: -397.555 Base-Backbone interact. energy: -0.795 local terms energy: -433.064642 where: bonds (distance) C4'-P energy: -68.059 bonds (distance) P-C4' energy: -96.681 flat angles C4'-P-C4' energy: -89.475 flat angles P-C4'-P energy: -53.208 tors. eta vs tors. theta energy: -125.643 Dist. restrs. and SS energy: 6.048 (S_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: 461 Temperature: 1.100000 Total energy: -1132.788807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.788807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.371990 (E_RNA) where: Base-Base interactions energy: -751.555 where: short stacking energy: -346.673 Base-Backbone interact. energy: -2.565 local terms energy: -379.251739 where: bonds (distance) C4'-P energy: -59.304 bonds (distance) P-C4' energy: -75.969 flat angles C4'-P-C4' energy: -84.657 flat angles P-C4'-P energy: -59.926 tors. eta vs tors. theta energy: -99.395 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1078.339249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.339249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.270043 (E_RNA) where: Base-Base interactions energy: -709.071 where: short stacking energy: -306.618 Base-Backbone interact. energy: -2.520 local terms energy: -367.678677 where: bonds (distance) C4'-P energy: -79.540 bonds (distance) P-C4' energy: -71.397 flat angles C4'-P-C4' energy: -75.934 flat angles P-C4'-P energy: -60.664 tors. eta vs tors. theta energy: -80.143 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1002.142866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.142866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.164771 (E_RNA) where: Base-Base interactions energy: -646.399 where: short stacking energy: -281.479 Base-Backbone interact. energy: -3.873 local terms energy: -352.893080 where: bonds (distance) C4'-P energy: -75.715 bonds (distance) P-C4' energy: -68.172 flat angles C4'-P-C4' energy: -83.065 flat angles P-C4'-P energy: -50.999 tors. eta vs tors. theta energy: -74.942 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: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -976.264124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.264124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.308048 (E_RNA) where: Base-Base interactions energy: -627.314 where: short stacking energy: -296.792 Base-Backbone interact. energy: 0.046 local terms energy: -351.040360 where: bonds (distance) C4'-P energy: -71.245 bonds (distance) P-C4' energy: -80.467 flat angles C4'-P-C4' energy: -77.770 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -82.621 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -949.548716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.548716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.572339 (E_RNA) where: Base-Base interactions energy: -616.734 where: short stacking energy: -273.129 Base-Backbone interact. energy: -0.968 local terms energy: -335.870628 where: bonds (distance) C4'-P energy: -82.027 bonds (distance) P-C4' energy: -75.949 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -48.417 tors. eta vs tors. theta energy: -71.588 Dist. restrs. and SS energy: 4.024 (S_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: 461 Temperature: 1.350000 Total energy: -872.257985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.257985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.205836 (E_RNA) where: Base-Base interactions energy: -584.741 where: short stacking energy: -239.521 Base-Backbone interact. energy: -1.453 local terms energy: -289.011992 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -61.408 flat angles C4'-P-C4' energy: -70.674 flat angles P-C4'-P energy: -49.979 tors. eta vs tors. theta energy: -60.725 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: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1564.009594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.009594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.967483 (E_RNA) where: Base-Base interactions energy: -1082.662 where: short stacking energy: -470.157 Base-Backbone interact. energy: -1.572 local terms energy: -482.733632 where: bonds (distance) C4'-P energy: -90.264 bonds (distance) P-C4' energy: -85.019 flat angles C4'-P-C4' energy: -98.290 flat angles P-C4'-P energy: -65.663 tors. eta vs tors. theta energy: -143.497 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1476.045149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.045149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.429438 (E_RNA) where: Base-Base interactions energy: -1008.304 where: short stacking energy: -437.316 Base-Backbone interact. energy: -0.803 local terms energy: -469.322145 where: bonds (distance) C4'-P energy: -86.512 bonds (distance) P-C4' energy: -73.642 flat angles C4'-P-C4' energy: -107.373 flat angles P-C4'-P energy: -65.396 tors. eta vs tors. theta energy: -136.398 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1428.518981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.518981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.481546 (E_RNA) where: Base-Base interactions energy: -994.007 where: short stacking energy: -420.203 Base-Backbone interact. energy: -2.623 local terms energy: -432.850997 where: bonds (distance) C4'-P energy: -76.217 bonds (distance) P-C4' energy: -75.167 flat angles C4'-P-C4' energy: -87.222 flat angles P-C4'-P energy: -58.338 tors. eta vs tors. theta energy: -135.908 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: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1363.261234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.261234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.838895 (E_RNA) where: Base-Base interactions energy: -940.785 where: short stacking energy: -386.954 Base-Backbone interact. energy: 0.675 local terms energy: -429.728820 where: bonds (distance) C4'-P energy: -70.047 bonds (distance) P-C4' energy: -88.395 flat angles C4'-P-C4' energy: -86.082 flat angles P-C4'-P energy: -55.187 tors. eta vs tors. theta energy: -130.016 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1107.049673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.049673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.131544 (E_RNA) where: Base-Base interactions energy: -740.155 where: short stacking energy: -307.625 Base-Backbone interact. energy: 1.710 local terms energy: -369.687053 where: bonds (distance) C4'-P energy: -74.809 bonds (distance) P-C4' energy: -86.914 flat angles C4'-P-C4' energy: -69.639 flat angles P-C4'-P energy: -55.677 tors. eta vs tors. theta energy: -82.648 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1137.686804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.686804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.270306 (E_RNA) where: Base-Base interactions energy: -739.938 where: short stacking energy: -330.144 Base-Backbone interact. energy: -1.278 local terms energy: -397.055066 where: bonds (distance) C4'-P energy: -75.924 bonds (distance) P-C4' energy: -76.518 flat angles C4'-P-C4' energy: -77.477 flat angles P-C4'-P energy: -62.189 tors. eta vs tors. theta energy: -104.947 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1021.832914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.832914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.890156 (E_RNA) where: Base-Base interactions energy: -650.535 where: short stacking energy: -285.967 Base-Backbone interact. energy: -0.335 local terms energy: -372.019332 where: bonds (distance) C4'-P energy: -77.932 bonds (distance) P-C4' energy: -83.626 flat angles C4'-P-C4' energy: -76.872 flat angles P-C4'-P energy: -57.787 tors. eta vs tors. theta energy: -75.803 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -953.449689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.449689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.770373 (E_RNA) where: Base-Base interactions energy: -629.498 where: short stacking energy: -283.536 Base-Backbone interact. energy: 2.835 local terms energy: -330.107573 where: bonds (distance) C4'-P energy: -62.796 bonds (distance) P-C4' energy: -69.230 flat angles C4'-P-C4' energy: -88.329 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -72.029 Dist. restrs. and SS energy: 3.321 (S_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: 462 Temperature: 1.300000 Total energy: -868.082509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.082509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.190591 (E_RNA) where: Base-Base interactions energy: -572.815 where: short stacking energy: -234.587 Base-Backbone interact. energy: -0.266 local terms energy: -302.108673 where: bonds (distance) C4'-P energy: -60.141 bonds (distance) P-C4' energy: -72.376 flat angles C4'-P-C4' energy: -66.772 flat angles P-C4'-P energy: -44.079 tors. eta vs tors. theta energy: -58.741 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -943.579753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.579753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.545851 (E_RNA) where: Base-Base interactions energy: -620.470 where: short stacking energy: -263.668 Base-Backbone interact. energy: -0.817 local terms energy: -324.258703 where: bonds (distance) C4'-P energy: -66.326 bonds (distance) P-C4' energy: -73.688 flat angles C4'-P-C4' energy: -75.263 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -71.074 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1557.872744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.872744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.241128 (E_RNA) where: Base-Base interactions energy: -1061.946 where: short stacking energy: -448.902 Base-Backbone interact. energy: -2.451 local terms energy: -496.844200 where: bonds (distance) C4'-P energy: -86.840 bonds (distance) P-C4' energy: -88.509 flat angles C4'-P-C4' energy: -102.782 flat angles P-C4'-P energy: -71.510 tors. eta vs tors. theta energy: -147.203 Dist. restrs. and SS energy: 3.368 (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: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1490.504404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.504404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.782113 (E_RNA) where: Base-Base interactions energy: -1009.872 where: short stacking energy: -440.766 Base-Backbone interact. energy: -1.460 local terms energy: -480.449282 where: bonds (distance) C4'-P energy: -84.297 bonds (distance) P-C4' energy: -92.206 flat angles C4'-P-C4' energy: -94.327 flat angles P-C4'-P energy: -64.617 tors. eta vs tors. theta energy: -145.003 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: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1415.506153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.506153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.632380 (E_RNA) where: Base-Base interactions energy: -957.345 where: short stacking energy: -397.058 Base-Backbone interact. energy: -3.564 local terms energy: -455.722702 where: bonds (distance) C4'-P energy: -90.996 bonds (distance) P-C4' energy: -94.419 flat angles C4'-P-C4' energy: -80.613 flat angles P-C4'-P energy: -55.839 tors. eta vs tors. theta energy: -133.856 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1381.380819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.380819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.724966 (E_RNA) where: Base-Base interactions energy: -962.252 where: short stacking energy: -410.150 Base-Backbone interact. energy: -2.080 local terms energy: -422.392329 where: bonds (distance) C4'-P energy: -66.798 bonds (distance) P-C4' energy: -80.483 flat angles C4'-P-C4' energy: -84.345 flat angles P-C4'-P energy: -61.724 tors. eta vs tors. theta energy: -129.042 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1120.238975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.238975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.881157 (E_RNA) where: Base-Base interactions energy: -730.973 where: short stacking energy: -347.840 Base-Backbone interact. energy: -2.269 local terms energy: -387.639464 where: bonds (distance) C4'-P energy: -71.501 bonds (distance) P-C4' energy: -77.978 flat angles C4'-P-C4' energy: -80.312 flat angles P-C4'-P energy: -58.013 tors. eta vs tors. theta energy: -99.836 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1126.519543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.519543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.841217 (E_RNA) where: Base-Base interactions energy: -759.538 where: short stacking energy: -346.241 Base-Backbone interact. energy: -1.889 local terms energy: -365.413989 where: bonds (distance) C4'-P energy: -69.300 bonds (distance) P-C4' energy: -69.259 flat angles C4'-P-C4' energy: -89.278 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -94.492 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: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1009.712798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.712798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.275854 (E_RNA) where: Base-Base interactions energy: -644.602 where: short stacking energy: -278.892 Base-Backbone interact. energy: -1.393 local terms energy: -364.281068 where: bonds (distance) C4'-P energy: -71.553 bonds (distance) P-C4' energy: -72.706 flat angles C4'-P-C4' energy: -80.617 flat angles P-C4'-P energy: -58.350 tors. eta vs tors. theta energy: -81.054 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: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -951.472449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.472449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.457441 (E_RNA) where: Base-Base interactions energy: -613.780 where: short stacking energy: -259.346 Base-Backbone interact. energy: 3.708 local terms energy: -344.384845 where: bonds (distance) C4'-P energy: -64.942 bonds (distance) P-C4' energy: -76.955 flat angles C4'-P-C4' energy: -83.751 flat angles P-C4'-P energy: -46.225 tors. eta vs tors. theta energy: -72.512 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -913.535227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.535227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.415500 (E_RNA) where: Base-Base interactions energy: -585.819 where: short stacking energy: -261.405 Base-Backbone interact. energy: -1.047 local terms energy: -334.549085 where: bonds (distance) C4'-P energy: -65.103 bonds (distance) P-C4' energy: -65.756 flat angles C4'-P-C4' energy: -79.348 flat angles P-C4'-P energy: -52.427 tors. eta vs tors. theta energy: -71.914 Dist. restrs. and SS energy: 7.880 (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: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -900.146778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.146778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.159950 (E_RNA) where: Base-Base interactions energy: -590.373 where: short stacking energy: -255.185 Base-Backbone interact. energy: 2.203 local terms energy: -314.989807 where: bonds (distance) C4'-P energy: -68.314 bonds (distance) P-C4' energy: -74.968 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -60.834 tors. eta vs tors. theta energy: -56.352 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1571.443808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.443808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.232709 (E_RNA) where: Base-Base interactions energy: -1089.414 where: short stacking energy: -445.025 Base-Backbone interact. energy: -1.971 local terms energy: -483.848129 where: bonds (distance) C4'-P energy: -81.861 bonds (distance) P-C4' energy: -93.760 flat angles C4'-P-C4' energy: -105.262 flat angles P-C4'-P energy: -58.317 tors. eta vs tors. theta energy: -144.649 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1507.848541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.848541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.695530 (E_RNA) where: Base-Base interactions energy: -1031.699 where: short stacking energy: -431.031 Base-Backbone interact. energy: -1.537 local terms energy: -477.460122 where: bonds (distance) C4'-P energy: -84.083 bonds (distance) P-C4' energy: -82.334 flat angles C4'-P-C4' energy: -101.702 flat angles P-C4'-P energy: -75.251 tors. eta vs tors. theta energy: -134.091 Dist. restrs. and SS energy: 2.847 (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: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1427.318860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.318860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.152724 (E_RNA) where: Base-Base interactions energy: -977.052 where: short stacking energy: -418.300 Base-Backbone interact. energy: -2.523 local terms energy: -448.577091 where: bonds (distance) C4'-P energy: -90.613 bonds (distance) P-C4' energy: -83.047 flat angles C4'-P-C4' energy: -91.331 flat angles P-C4'-P energy: -55.288 tors. eta vs tors. theta energy: -128.298 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: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1370.758301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.758301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.358205 (E_RNA) where: Base-Base interactions energy: -958.283 where: short stacking energy: -413.675 Base-Backbone interact. energy: -1.681 local terms energy: -416.395078 where: bonds (distance) C4'-P energy: -67.645 bonds (distance) P-C4' energy: -67.416 flat angles C4'-P-C4' energy: -90.746 flat angles P-C4'-P energy: -62.738 tors. eta vs tors. theta energy: -127.850 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1134.466313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.466313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.394099 (E_RNA) where: Base-Base interactions energy: -739.775 where: short stacking energy: -326.826 Base-Backbone interact. energy: -0.515 local terms energy: -395.103949 where: bonds (distance) C4'-P energy: -81.230 bonds (distance) P-C4' energy: -82.053 flat angles C4'-P-C4' energy: -85.546 flat angles P-C4'-P energy: -57.500 tors. eta vs tors. theta energy: -88.775 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1081.987146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.987146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.234569 (E_RNA) where: Base-Base interactions energy: -703.568 where: short stacking energy: -307.703 Base-Backbone interact. energy: -0.564 local terms energy: -379.103067 where: bonds (distance) C4'-P energy: -63.512 bonds (distance) P-C4' energy: -82.773 flat angles C4'-P-C4' energy: -86.325 flat angles P-C4'-P energy: -56.417 tors. eta vs tors. theta energy: -90.077 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -997.801771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.801771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.904963 (E_RNA) where: Base-Base interactions energy: -641.620 where: short stacking energy: -298.148 Base-Backbone interact. energy: 2.273 local terms energy: -360.558066 where: bonds (distance) C4'-P energy: -65.094 bonds (distance) P-C4' energy: -83.393 flat angles C4'-P-C4' energy: -74.439 flat angles P-C4'-P energy: -49.368 tors. eta vs tors. theta energy: -88.265 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -942.164100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.164100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.171658 (E_RNA) where: Base-Base interactions energy: -596.305 where: short stacking energy: -251.895 Base-Backbone interact. energy: -0.612 local terms energy: -350.255253 where: bonds (distance) C4'-P energy: -71.427 bonds (distance) P-C4' energy: -79.846 flat angles C4'-P-C4' energy: -83.750 flat angles P-C4'-P energy: -52.866 tors. eta vs tors. theta energy: -62.366 Dist. restrs. and SS energy: 5.008 (S_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: 464 Temperature: 1.300000 Total energy: -895.155502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.155502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.998605 (E_RNA) where: Base-Base interactions energy: -569.344 where: short stacking energy: -267.187 Base-Backbone interact. energy: -2.192 local terms energy: -330.462652 where: bonds (distance) C4'-P energy: -75.326 bonds (distance) P-C4' energy: -62.312 flat angles C4'-P-C4' energy: -79.900 flat angles P-C4'-P energy: -43.050 tors. eta vs tors. theta energy: -69.875 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -885.782190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.782190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.676373 (E_RNA) where: Base-Base interactions energy: -577.494 where: short stacking energy: -253.888 Base-Backbone interact. energy: -1.225 local terms energy: -310.957331 where: bonds (distance) C4'-P energy: -72.403 bonds (distance) P-C4' energy: -63.181 flat angles C4'-P-C4' energy: -77.296 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -57.509 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1559.518514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.518514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.097093 (E_RNA) where: Base-Base interactions energy: -1077.802 where: short stacking energy: -431.532 Base-Backbone interact. energy: 0.566 local terms energy: -484.861454 where: bonds (distance) C4'-P energy: -99.302 bonds (distance) P-C4' energy: -89.664 flat angles C4'-P-C4' energy: -93.853 flat angles P-C4'-P energy: -64.001 tors. eta vs tors. theta energy: -138.041 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1499.613172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.613172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.587109 (E_RNA) where: Base-Base interactions energy: -1027.347 where: short stacking energy: -453.689 Base-Backbone interact. energy: -0.749 local terms energy: -473.490471 where: bonds (distance) C4'-P energy: -79.043 bonds (distance) P-C4' energy: -84.788 flat angles C4'-P-C4' energy: -106.552 flat angles P-C4'-P energy: -64.416 tors. eta vs tors. theta energy: -138.691 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1377.761666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.761666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.828538 (E_RNA) where: Base-Base interactions energy: -940.644 where: short stacking energy: -391.511 Base-Backbone interact. energy: 0.982 local terms energy: -439.166221 where: bonds (distance) C4'-P energy: -79.577 bonds (distance) P-C4' energy: -82.597 flat angles C4'-P-C4' energy: -94.707 flat angles P-C4'-P energy: -60.964 tors. eta vs tors. theta energy: -121.321 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1364.919590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.919590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.795711 (E_RNA) where: Base-Base interactions energy: -943.830 where: short stacking energy: -387.769 Base-Backbone interact. energy: -0.743 local terms energy: -425.222769 where: bonds (distance) C4'-P energy: -82.005 bonds (distance) P-C4' energy: -81.493 flat angles C4'-P-C4' energy: -91.295 flat angles P-C4'-P energy: -50.757 tors. eta vs tors. theta energy: -119.673 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1175.184779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.184779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.105783 (E_RNA) where: Base-Base interactions energy: -781.460 where: short stacking energy: -360.517 Base-Backbone interact. energy: -0.803 local terms energy: -393.842151 where: bonds (distance) C4'-P energy: -70.611 bonds (distance) P-C4' energy: -84.940 flat angles C4'-P-C4' energy: -84.111 flat angles P-C4'-P energy: -50.922 tors. eta vs tors. theta energy: -103.257 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1126.508009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.508009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.796712 (E_RNA) where: Base-Base interactions energy: -737.269 where: short stacking energy: -329.406 Base-Backbone interact. energy: -0.726 local terms energy: -388.800936 where: bonds (distance) C4'-P energy: -70.729 bonds (distance) P-C4' energy: -80.875 flat angles C4'-P-C4' energy: -78.465 flat angles P-C4'-P energy: -61.222 tors. eta vs tors. theta energy: -97.510 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: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -989.664421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.664421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.457482 (E_RNA) where: Base-Base interactions energy: -642.635 where: short stacking energy: -266.857 Base-Backbone interact. energy: 1.699 local terms energy: -350.521162 where: bonds (distance) C4'-P energy: -81.578 bonds (distance) P-C4' energy: -82.121 flat angles C4'-P-C4' energy: -78.514 flat angles P-C4'-P energy: -43.782 tors. eta vs tors. theta energy: -64.526 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -938.560941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.560941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.493956 (E_RNA) where: Base-Base interactions energy: -598.751 where: short stacking energy: -244.763 Base-Backbone interact. energy: -0.884 local terms energy: -342.858237 where: bonds (distance) C4'-P energy: -65.655 bonds (distance) P-C4' energy: -88.932 flat angles C4'-P-C4' energy: -81.928 flat angles P-C4'-P energy: -51.687 tors. eta vs tors. theta energy: -54.656 Dist. restrs. and SS energy: 3.933 (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: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -939.254787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.254787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.226090 (E_RNA) where: Base-Base interactions energy: -604.914 where: short stacking energy: -269.480 Base-Backbone interact. energy: -0.534 local terms energy: -334.778465 where: bonds (distance) C4'-P energy: -62.540 bonds (distance) P-C4' energy: -75.900 flat angles C4'-P-C4' energy: -82.024 flat angles P-C4'-P energy: -48.217 tors. eta vs tors. theta energy: -66.098 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -886.398144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.398144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.530920 (E_RNA) where: Base-Base interactions energy: -602.044 where: short stacking energy: -253.152 Base-Backbone interact. energy: -0.306 local terms energy: -287.181219 where: bonds (distance) C4'-P energy: -66.972 bonds (distance) P-C4' energy: -69.895 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -59.913 Dist. restrs. and SS energy: 3.133 (S_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: 466 Temperature: 0.900000 Total energy: -1554.186865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.186865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.994934 (E_RNA) where: Base-Base interactions energy: -1079.481 where: short stacking energy: -447.075 Base-Backbone interact. energy: -1.366 local terms energy: -476.147172 where: bonds (distance) C4'-P energy: -92.306 bonds (distance) P-C4' energy: -89.492 flat angles C4'-P-C4' energy: -94.390 flat angles P-C4'-P energy: -67.681 tors. eta vs tors. theta energy: -132.279 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: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1485.563207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.563207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.376311 (E_RNA) where: Base-Base interactions energy: -1021.864 where: short stacking energy: -437.623 Base-Backbone interact. energy: -0.869 local terms energy: -464.643322 where: bonds (distance) C4'-P energy: -76.708 bonds (distance) P-C4' energy: -75.093 flat angles C4'-P-C4' energy: -93.993 flat angles P-C4'-P energy: -77.640 tors. eta vs tors. theta energy: -141.209 Dist. restrs. and SS energy: 1.813 (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: 466 Temperature: 1.000000 Total energy: -1376.979497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.979497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.828950 (E_RNA) where: Base-Base interactions energy: -934.915 where: short stacking energy: -385.925 Base-Backbone interact. energy: -0.987 local terms energy: -447.926218 where: bonds (distance) C4'-P energy: -83.714 bonds (distance) P-C4' energy: -84.020 flat angles C4'-P-C4' energy: -86.573 flat angles P-C4'-P energy: -64.454 tors. eta vs tors. theta energy: -129.165 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1375.063074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.063074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.741231 (E_RNA) where: Base-Base interactions energy: -937.049 where: short stacking energy: -410.434 Base-Backbone interact. energy: -0.481 local terms energy: -438.211054 where: bonds (distance) C4'-P energy: -80.713 bonds (distance) P-C4' energy: -70.223 flat angles C4'-P-C4' energy: -101.065 flat angles P-C4'-P energy: -55.554 tors. eta vs tors. theta energy: -130.656 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: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1201.731289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.731289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.518757 (E_RNA) where: Base-Base interactions energy: -799.537 where: short stacking energy: -341.464 Base-Backbone interact. energy: 0.702 local terms energy: -403.683295 where: bonds (distance) C4'-P energy: -79.886 bonds (distance) P-C4' energy: -82.521 flat angles C4'-P-C4' energy: -87.405 flat angles P-C4'-P energy: -54.917 tors. eta vs tors. theta energy: -98.954 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: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1114.802500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.802500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.476082 (E_RNA) where: Base-Base interactions energy: -720.834 where: short stacking energy: -324.249 Base-Backbone interact. energy: -0.096 local terms energy: -394.546365 where: bonds (distance) C4'-P energy: -72.194 bonds (distance) P-C4' energy: -87.461 flat angles C4'-P-C4' energy: -81.172 flat angles P-C4'-P energy: -63.242 tors. eta vs tors. theta energy: -90.477 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: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1013.844617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.844617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.891244 (E_RNA) where: Base-Base interactions energy: -646.414 where: short stacking energy: -280.151 Base-Backbone interact. energy: -1.759 local terms energy: -366.718389 where: bonds (distance) C4'-P energy: -78.626 bonds (distance) P-C4' energy: -72.002 flat angles C4'-P-C4' energy: -83.386 flat angles P-C4'-P energy: -59.831 tors. eta vs tors. theta energy: -72.873 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: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -965.223536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.223536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.609996 (E_RNA) where: Base-Base interactions energy: -640.024 where: short stacking energy: -286.821 Base-Backbone interact. energy: 1.543 local terms energy: -332.128043 where: bonds (distance) C4'-P energy: -64.556 bonds (distance) P-C4' energy: -77.166 flat angles C4'-P-C4' energy: -82.272 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -70.493 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -938.296755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.296755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.043639 (E_RNA) where: Base-Base interactions energy: -593.368 where: short stacking energy: -263.316 Base-Backbone interact. energy: 0.895 local terms energy: -347.571293 where: bonds (distance) C4'-P energy: -71.743 bonds (distance) P-C4' energy: -75.605 flat angles C4'-P-C4' energy: -75.258 flat angles P-C4'-P energy: -57.875 tors. eta vs tors. theta energy: -67.089 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: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -877.169196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.169196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.635163 (E_RNA) where: Base-Base interactions energy: -586.947 where: short stacking energy: -255.003 Base-Backbone interact. energy: 1.174 local terms energy: -295.862000 where: bonds (distance) C4'-P energy: -63.216 bonds (distance) P-C4' energy: -66.302 flat angles C4'-P-C4' energy: -60.454 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -69.828 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1556.730096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.730096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.735000 (E_RNA) where: Base-Base interactions energy: -1079.815 where: short stacking energy: -449.624 Base-Backbone interact. energy: 1.507 local terms energy: -480.427631 where: bonds (distance) C4'-P energy: -80.486 bonds (distance) P-C4' energy: -80.630 flat angles C4'-P-C4' energy: -101.816 flat angles P-C4'-P energy: -72.475 tors. eta vs tors. theta energy: -145.021 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: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1490.607216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.607216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.744813 (E_RNA) where: Base-Base interactions energy: -1025.922 where: short stacking energy: -439.784 Base-Backbone interact. energy: -0.639 local terms energy: -466.184134 where: bonds (distance) C4'-P energy: -82.661 bonds (distance) P-C4' energy: -91.393 flat angles C4'-P-C4' energy: -98.135 flat angles P-C4'-P energy: -56.014 tors. eta vs tors. theta energy: -137.981 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1368.353701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.353701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.017689 (E_RNA) where: Base-Base interactions energy: -919.823 where: short stacking energy: -382.092 Base-Backbone interact. energy: 0.336 local terms energy: -453.531133 where: bonds (distance) C4'-P energy: -79.992 bonds (distance) P-C4' energy: -92.401 flat angles C4'-P-C4' energy: -99.435 flat angles P-C4'-P energy: -57.348 tors. eta vs tors. theta energy: -124.355 Dist. restrs. and SS energy: 4.664 (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: 467 Temperature: 1.050000 Total energy: -1359.521290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.521290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.905782 (E_RNA) where: Base-Base interactions energy: -912.301 where: short stacking energy: -389.882 Base-Backbone interact. energy: -2.724 local terms energy: -445.880815 where: bonds (distance) C4'-P energy: -77.204 bonds (distance) P-C4' energy: -83.485 flat angles C4'-P-C4' energy: -86.851 flat angles P-C4'-P energy: -71.869 tors. eta vs tors. theta energy: -126.471 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1185.215253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.215253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.148611 (E_RNA) where: Base-Base interactions energy: -795.741 where: short stacking energy: -340.177 Base-Backbone interact. energy: -3.539 local terms energy: -386.869052 where: bonds (distance) C4'-P energy: -78.166 bonds (distance) P-C4' energy: -66.198 flat angles C4'-P-C4' energy: -91.607 flat angles P-C4'-P energy: -62.114 tors. eta vs tors. theta energy: -88.784 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: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1044.105854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.105854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.700015 (E_RNA) where: Base-Base interactions energy: -664.116 where: short stacking energy: -288.402 Base-Backbone interact. energy: -1.482 local terms energy: -381.102316 where: bonds (distance) C4'-P energy: -84.242 bonds (distance) P-C4' energy: -82.270 flat angles C4'-P-C4' energy: -84.934 flat angles P-C4'-P energy: -54.467 tors. eta vs tors. theta energy: -75.190 Dist. restrs. and SS energy: 2.594 (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: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1028.713750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.713750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.035046 (E_RNA) where: Base-Base interactions energy: -685.506 where: short stacking energy: -304.358 Base-Backbone interact. energy: -0.449 local terms energy: -344.080040 where: bonds (distance) C4'-P energy: -66.601 bonds (distance) P-C4' energy: -82.470 flat angles C4'-P-C4' energy: -75.284 flat angles P-C4'-P energy: -52.831 tors. eta vs tors. theta energy: -66.895 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: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1000.191262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.191262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.890053 (E_RNA) where: Base-Base interactions energy: -640.830 where: short stacking energy: -300.155 Base-Backbone interact. energy: -0.769 local terms energy: -363.291209 where: bonds (distance) C4'-P energy: -70.065 bonds (distance) P-C4' energy: -77.617 flat angles C4'-P-C4' energy: -78.573 flat angles P-C4'-P energy: -49.967 tors. eta vs tors. theta energy: -87.069 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -915.506655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.506655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.889651 (E_RNA) where: Base-Base interactions energy: -599.187 where: short stacking energy: -255.013 Base-Backbone interact. energy: -1.524 local terms energy: -318.178424 where: bonds (distance) C4'-P energy: -76.079 bonds (distance) P-C4' energy: -81.182 flat angles C4'-P-C4' energy: -67.083 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 3.383 (S_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: 467 Temperature: 1.350000 Total energy: -899.009127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.009127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.557972 (E_RNA) where: Base-Base interactions energy: -575.108 where: short stacking energy: -243.812 Base-Backbone interact. energy: -0.504 local terms energy: -324.946238 where: bonds (distance) C4'-P energy: -69.506 bonds (distance) P-C4' energy: -59.849 flat angles C4'-P-C4' energy: -76.863 flat angles P-C4'-P energy: -51.929 tors. eta vs tors. theta energy: -66.800 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1545.832473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.832473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.114536 (E_RNA) where: Base-Base interactions energy: -1088.899 where: short stacking energy: -440.134 Base-Backbone interact. energy: 2.204 local terms energy: -461.420328 where: bonds (distance) C4'-P energy: -83.167 bonds (distance) P-C4' energy: -79.614 flat angles C4'-P-C4' energy: -92.341 flat angles P-C4'-P energy: -65.308 tors. eta vs tors. theta energy: -140.991 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1478.551431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.551431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.629938 (E_RNA) where: Base-Base interactions energy: -1017.646 where: short stacking energy: -417.685 Base-Backbone interact. energy: -3.021 local terms energy: -460.963663 where: bonds (distance) C4'-P energy: -72.907 bonds (distance) P-C4' energy: -90.487 flat angles C4'-P-C4' energy: -99.590 flat angles P-C4'-P energy: -64.785 tors. eta vs tors. theta energy: -133.195 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1375.507653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.507653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.299267 (E_RNA) where: Base-Base interactions energy: -952.729 where: short stacking energy: -385.393 Base-Backbone interact. energy: -2.089 local terms energy: -425.480606 where: bonds (distance) C4'-P energy: -73.958 bonds (distance) P-C4' energy: -69.593 flat angles C4'-P-C4' energy: -98.509 flat angles P-C4'-P energy: -62.058 tors. eta vs tors. theta energy: -121.363 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1341.025227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.025227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.885815 (E_RNA) where: Base-Base interactions energy: -926.040 where: short stacking energy: -396.089 Base-Backbone interact. energy: 3.123 local terms energy: -421.968647 where: bonds (distance) C4'-P energy: -69.076 bonds (distance) P-C4' energy: -77.207 flat angles C4'-P-C4' energy: -89.064 flat angles P-C4'-P energy: -54.074 tors. eta vs tors. theta energy: -132.546 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1173.082202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.082202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.190632 (E_RNA) where: Base-Base interactions energy: -777.286 where: short stacking energy: -327.336 Base-Backbone interact. energy: -1.535 local terms energy: -395.369572 where: bonds (distance) C4'-P energy: -70.241 bonds (distance) P-C4' energy: -81.071 flat angles C4'-P-C4' energy: -98.137 flat angles P-C4'-P energy: -60.116 tors. eta vs tors. theta energy: -85.804 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: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1055.585237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.585237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.524902 (E_RNA) where: Base-Base interactions energy: -690.394 where: short stacking energy: -312.927 Base-Backbone interact. energy: 3.453 local terms energy: -370.583135 where: bonds (distance) C4'-P energy: -73.895 bonds (distance) P-C4' energy: -81.019 flat angles C4'-P-C4' energy: -81.861 flat angles P-C4'-P energy: -55.059 tors. eta vs tors. theta energy: -78.749 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -981.612123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.612123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.426283 (E_RNA) where: Base-Base interactions energy: -658.374 where: short stacking energy: -271.502 Base-Backbone interact. energy: 0.937 local terms energy: -324.989886 where: bonds (distance) C4'-P energy: -71.587 bonds (distance) P-C4' energy: -65.325 flat angles C4'-P-C4' energy: -69.993 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -73.735 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: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -945.284600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.284600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.909486 (E_RNA) where: Base-Base interactions energy: -616.666 where: short stacking energy: -255.157 Base-Backbone interact. energy: -1.734 local terms energy: -329.510344 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -72.351 flat angles C4'-P-C4' energy: -84.077 flat angles P-C4'-P energy: -54.937 tors. eta vs tors. theta energy: -63.921 Dist. restrs. and SS energy: 2.625 (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: 468 Temperature: 1.300000 Total energy: -898.991969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.991969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.768925 (E_RNA) where: Base-Base interactions energy: -582.243 where: short stacking energy: -250.530 Base-Backbone interact. energy: 2.297 local terms energy: -326.822862 where: bonds (distance) C4'-P energy: -78.660 bonds (distance) P-C4' energy: -77.179 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -54.143 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -886.085072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.085072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.613031 (E_RNA) where: Base-Base interactions energy: -577.279 where: short stacking energy: -250.551 Base-Backbone interact. energy: -1.217 local terms energy: -311.116789 where: bonds (distance) C4'-P energy: -69.728 bonds (distance) P-C4' energy: -61.114 flat angles C4'-P-C4' energy: -73.305 flat angles P-C4'-P energy: -45.132 tors. eta vs tors. theta energy: -61.839 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1580.108759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.108759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.391749 (E_RNA) where: Base-Base interactions energy: -1111.651 where: short stacking energy: -463.810 Base-Backbone interact. energy: -1.450 local terms energy: -469.291015 where: bonds (distance) C4'-P energy: -81.853 bonds (distance) P-C4' energy: -92.162 flat angles C4'-P-C4' energy: -94.803 flat angles P-C4'-P energy: -60.152 tors. eta vs tors. theta energy: -140.320 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1487.690164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.690164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.196641 (E_RNA) where: Base-Base interactions energy: -1029.373 where: short stacking energy: -443.433 Base-Backbone interact. energy: -1.396 local terms energy: -458.427762 where: bonds (distance) C4'-P energy: -78.314 bonds (distance) P-C4' energy: -82.663 flat angles C4'-P-C4' energy: -93.066 flat angles P-C4'-P energy: -64.301 tors. eta vs tors. theta energy: -140.084 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1398.897358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.897358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.147590 (E_RNA) where: Base-Base interactions energy: -950.666 where: short stacking energy: -420.236 Base-Backbone interact. energy: -1.056 local terms energy: -453.425413 where: bonds (distance) C4'-P energy: -86.502 bonds (distance) P-C4' energy: -82.815 flat angles C4'-P-C4' energy: -92.884 flat angles P-C4'-P energy: -57.356 tors. eta vs tors. theta energy: -133.869 Dist. restrs. and SS energy: 6.250 (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: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1326.527423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.527423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.880921 (E_RNA) where: Base-Base interactions energy: -921.069 where: short stacking energy: -391.473 Base-Backbone interact. energy: -3.257 local terms energy: -407.555129 where: bonds (distance) C4'-P energy: -71.401 bonds (distance) P-C4' energy: -78.609 flat angles C4'-P-C4' energy: -86.104 flat angles P-C4'-P energy: -60.849 tors. eta vs tors. theta energy: -110.592 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1187.784326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.784326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.922788 (E_RNA) where: Base-Base interactions energy: -813.964 where: short stacking energy: -354.254 Base-Backbone interact. energy: 2.039 local terms energy: -378.998001 where: bonds (distance) C4'-P energy: -74.475 bonds (distance) P-C4' energy: -78.040 flat angles C4'-P-C4' energy: -82.635 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -99.395 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: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1056.263805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.263805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.033647 (E_RNA) where: Base-Base interactions energy: -680.259 where: short stacking energy: -292.719 Base-Backbone interact. energy: -0.853 local terms energy: -377.921725 where: bonds (distance) C4'-P energy: -77.099 bonds (distance) P-C4' energy: -76.921 flat angles C4'-P-C4' energy: -86.809 flat angles P-C4'-P energy: -51.949 tors. eta vs tors. theta energy: -85.144 Dist. restrs. and SS energy: 2.770 (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: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -998.972588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.972588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.600362 (E_RNA) where: Base-Base interactions energy: -659.491 where: short stacking energy: -291.989 Base-Backbone interact. energy: -0.440 local terms energy: -340.668860 where: bonds (distance) C4'-P energy: -64.131 bonds (distance) P-C4' energy: -62.388 flat angles C4'-P-C4' energy: -88.367 flat angles P-C4'-P energy: -49.373 tors. eta vs tors. theta energy: -76.410 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -986.922741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.922741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.610853 (E_RNA) where: Base-Base interactions energy: -657.696 where: short stacking energy: -291.962 Base-Backbone interact. energy: 7.014 local terms energy: -338.929245 where: bonds (distance) C4'-P energy: -65.057 bonds (distance) P-C4' energy: -76.758 flat angles C4'-P-C4' energy: -73.676 flat angles P-C4'-P energy: -58.292 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -934.975580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.975580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.377719 (E_RNA) where: Base-Base interactions energy: -622.901 where: short stacking energy: -235.600 Base-Backbone interact. energy: -3.124 local terms energy: -315.352700 where: bonds (distance) C4'-P energy: -72.892 bonds (distance) P-C4' energy: -70.656 flat angles C4'-P-C4' energy: -68.595 flat angles P-C4'-P energy: -44.693 tors. eta vs tors. theta energy: -58.517 Dist. restrs. and SS energy: 6.402 (S_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: 469 Temperature: 1.350000 Total energy: -915.804751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.804751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.377385 (E_RNA) where: Base-Base interactions energy: -595.637 where: short stacking energy: -267.161 Base-Backbone interact. energy: 1.206 local terms energy: -323.945953 where: bonds (distance) C4'-P energy: -68.864 bonds (distance) P-C4' energy: -71.356 flat angles C4'-P-C4' energy: -74.173 flat angles P-C4'-P energy: -48.446 tors. eta vs tors. theta energy: -61.107 Dist. restrs. and SS energy: 2.573 (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: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1571.094286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.094286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.295015 (E_RNA) where: Base-Base interactions energy: -1090.337 where: short stacking energy: -471.173 Base-Backbone interact. energy: -1.016 local terms energy: -482.941443 where: bonds (distance) C4'-P energy: -86.277 bonds (distance) P-C4' energy: -76.832 flat angles C4'-P-C4' energy: -104.708 flat angles P-C4'-P energy: -69.833 tors. eta vs tors. theta energy: -145.292 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: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1495.404000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.404000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.023570 (E_RNA) where: Base-Base interactions energy: -1038.538 where: short stacking energy: -445.294 Base-Backbone interact. energy: -1.324 local terms energy: -457.160923 where: bonds (distance) C4'-P energy: -82.710 bonds (distance) P-C4' energy: -78.566 flat angles C4'-P-C4' energy: -94.392 flat angles P-C4'-P energy: -65.322 tors. eta vs tors. theta energy: -136.171 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1384.193699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.193699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.013369 (E_RNA) where: Base-Base interactions energy: -940.019 where: short stacking energy: -391.116 Base-Backbone interact. energy: -2.329 local terms energy: -447.665971 where: bonds (distance) C4'-P energy: -86.684 bonds (distance) P-C4' energy: -80.748 flat angles C4'-P-C4' energy: -99.421 flat angles P-C4'-P energy: -60.747 tors. eta vs tors. theta energy: -120.066 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1352.238458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.238458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.757062 (E_RNA) where: Base-Base interactions energy: -930.649 where: short stacking energy: -410.850 Base-Backbone interact. energy: -0.559 local terms energy: -433.549891 where: bonds (distance) C4'-P energy: -81.372 bonds (distance) P-C4' energy: -70.016 flat angles C4'-P-C4' energy: -84.193 flat angles P-C4'-P energy: -60.176 tors. eta vs tors. theta energy: -137.792 Dist. restrs. and SS energy: 12.519 (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: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1154.000674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.000674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.143767 (E_RNA) where: Base-Base interactions energy: -770.893 where: short stacking energy: -328.196 Base-Backbone interact. energy: -1.615 local terms energy: -384.635826 where: bonds (distance) C4'-P energy: -71.010 bonds (distance) P-C4' energy: -62.864 flat angles C4'-P-C4' energy: -91.631 flat angles P-C4'-P energy: -62.945 tors. eta vs tors. theta energy: -96.186 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: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1063.345268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.345268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.785233 (E_RNA) where: Base-Base interactions energy: -701.225 where: short stacking energy: -308.870 Base-Backbone interact. energy: -1.048 local terms energy: -364.512096 where: bonds (distance) C4'-P energy: -69.640 bonds (distance) P-C4' energy: -69.450 flat angles C4'-P-C4' energy: -86.754 flat angles P-C4'-P energy: -55.265 tors. eta vs tors. theta energy: -83.405 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -998.587758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.587758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.395912 (E_RNA) where: Base-Base interactions energy: -637.712 where: short stacking energy: -285.717 Base-Backbone interact. energy: -2.507 local terms energy: -359.176878 where: bonds (distance) C4'-P energy: -80.058 bonds (distance) P-C4' energy: -78.010 flat angles C4'-P-C4' energy: -85.143 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -71.089 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -969.223076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.223076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.134307 (E_RNA) where: Base-Base interactions energy: -617.110 where: short stacking energy: -280.573 Base-Backbone interact. energy: -0.996 local terms energy: -355.028793 where: bonds (distance) C4'-P energy: -63.236 bonds (distance) P-C4' energy: -81.348 flat angles C4'-P-C4' energy: -79.932 flat angles P-C4'-P energy: -56.676 tors. eta vs tors. theta energy: -73.837 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -941.413716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.413716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.178400 (E_RNA) where: Base-Base interactions energy: -605.117 where: short stacking energy: -264.161 Base-Backbone interact. energy: -2.020 local terms energy: -337.041281 where: bonds (distance) C4'-P energy: -73.867 bonds (distance) P-C4' energy: -75.401 flat angles C4'-P-C4' energy: -73.519 flat angles P-C4'-P energy: -43.534 tors. eta vs tors. theta energy: -70.720 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -863.519329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.519329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.218577 (E_RNA) where: Base-Base interactions energy: -551.433 where: short stacking energy: -237.456 Base-Backbone interact. energy: 0.635 local terms energy: -317.420278 where: bonds (distance) C4'-P energy: -71.069 bonds (distance) P-C4' energy: -69.977 flat angles C4'-P-C4' energy: -73.345 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -63.638 Dist. restrs. and SS energy: 4.699 (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: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1559.312893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.312893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.520283 (E_RNA) where: Base-Base interactions energy: -1083.037 where: short stacking energy: -441.244 Base-Backbone interact. energy: 2.127 local terms energy: -481.610684 where: bonds (distance) C4'-P energy: -85.779 bonds (distance) P-C4' energy: -88.542 flat angles C4'-P-C4' energy: -103.018 flat angles P-C4'-P energy: -63.461 tors. eta vs tors. theta energy: -140.811 Dist. restrs. and SS energy: 3.207 (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: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1513.630210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.630210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.589897 (E_RNA) where: Base-Base interactions energy: -1040.901 where: short stacking energy: -421.638 Base-Backbone interact. energy: -1.277 local terms energy: -474.412081 where: bonds (distance) C4'-P energy: -89.698 bonds (distance) P-C4' energy: -89.298 flat angles C4'-P-C4' energy: -98.974 flat angles P-C4'-P energy: -65.375 tors. eta vs tors. theta energy: -131.067 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1411.835618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.835618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.492472 (E_RNA) where: Base-Base interactions energy: -970.480 where: short stacking energy: -407.234 Base-Backbone interact. energy: 0.922 local terms energy: -448.934249 where: bonds (distance) C4'-P energy: -82.314 bonds (distance) P-C4' energy: -80.491 flat angles C4'-P-C4' energy: -94.895 flat angles P-C4'-P energy: -58.133 tors. eta vs tors. theta energy: -133.102 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1299.159840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.159840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.699500 (E_RNA) where: Base-Base interactions energy: -892.897 where: short stacking energy: -364.283 Base-Backbone interact. energy: -2.762 local terms energy: -411.039667 where: bonds (distance) C4'-P energy: -73.104 bonds (distance) P-C4' energy: -80.148 flat angles C4'-P-C4' energy: -82.650 flat angles P-C4'-P energy: -59.847 tors. eta vs tors. theta energy: -115.292 Dist. restrs. and SS energy: 7.540 (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: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1125.956597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.956597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.180431 (E_RNA) where: Base-Base interactions energy: -762.104 where: short stacking energy: -343.227 Base-Backbone interact. energy: -0.790 local terms energy: -367.285915 where: bonds (distance) C4'-P energy: -65.716 bonds (distance) P-C4' energy: -74.396 flat angles C4'-P-C4' energy: -81.250 flat angles P-C4'-P energy: -64.244 tors. eta vs tors. theta energy: -81.681 Dist. restrs. and SS energy: 4.224 (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: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1072.668739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.668739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.817969 (E_RNA) where: Base-Base interactions energy: -697.804 where: short stacking energy: -319.175 Base-Backbone interact. energy: -0.935 local terms energy: -376.079191 where: bonds (distance) C4'-P energy: -69.357 bonds (distance) P-C4' energy: -87.401 flat angles C4'-P-C4' energy: -90.217 flat angles P-C4'-P energy: -53.084 tors. eta vs tors. theta energy: -76.020 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1017.327768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.327768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.291613 (E_RNA) where: Base-Base interactions energy: -669.575 where: short stacking energy: -292.561 Base-Backbone interact. energy: -0.735 local terms energy: -350.982452 where: bonds (distance) C4'-P energy: -62.797 bonds (distance) P-C4' energy: -72.687 flat angles C4'-P-C4' energy: -88.309 flat angles P-C4'-P energy: -47.026 tors. eta vs tors. theta energy: -80.162 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -972.447185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.447185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.169892 (E_RNA) where: Base-Base interactions energy: -631.909 where: short stacking energy: -272.952 Base-Backbone interact. energy: -2.606 local terms energy: -340.654465 where: bonds (distance) C4'-P energy: -66.810 bonds (distance) P-C4' energy: -66.373 flat angles C4'-P-C4' energy: -91.635 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -72.720 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -914.903854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.903854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.407984 (E_RNA) where: Base-Base interactions energy: -600.895 where: short stacking energy: -257.971 Base-Backbone interact. energy: -0.403 local terms energy: -316.110797 where: bonds (distance) C4'-P energy: -67.343 bonds (distance) P-C4' energy: -66.438 flat angles C4'-P-C4' energy: -72.805 flat angles P-C4'-P energy: -50.464 tors. eta vs tors. theta energy: -59.060 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -871.174495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.174495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.589587 (E_RNA) where: Base-Base interactions energy: -572.930 where: short stacking energy: -244.247 Base-Backbone interact. energy: 4.092 local terms energy: -305.751878 where: bonds (distance) C4'-P energy: -74.179 bonds (distance) P-C4' energy: -74.955 flat angles C4'-P-C4' energy: -71.829 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1571.425457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.425457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.568749 (E_RNA) where: Base-Base interactions energy: -1081.462 where: short stacking energy: -463.444 Base-Backbone interact. energy: -1.328 local terms energy: -491.778802 where: bonds (distance) C4'-P energy: -92.142 bonds (distance) P-C4' energy: -97.506 flat angles C4'-P-C4' energy: -101.519 flat angles P-C4'-P energy: -59.556 tors. eta vs tors. theta energy: -141.055 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: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1503.124513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.124513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.471800 (E_RNA) where: Base-Base interactions energy: -1015.919 where: short stacking energy: -427.701 Base-Backbone interact. energy: -3.186 local terms energy: -486.366937 where: bonds (distance) C4'-P energy: -84.913 bonds (distance) P-C4' energy: -87.713 flat angles C4'-P-C4' energy: -96.059 flat angles P-C4'-P energy: -77.196 tors. eta vs tors. theta energy: -140.486 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: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1404.436720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.436720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.857454 (E_RNA) where: Base-Base interactions energy: -941.562 where: short stacking energy: -405.771 Base-Backbone interact. energy: -1.288 local terms energy: -466.007697 where: bonds (distance) C4'-P energy: -86.619 bonds (distance) P-C4' energy: -86.814 flat angles C4'-P-C4' energy: -95.771 flat angles P-C4'-P energy: -70.815 tors. eta vs tors. theta energy: -125.989 Dist. restrs. and SS energy: 4.421 (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: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1312.173442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.173442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.684837 (E_RNA) where: Base-Base interactions energy: -893.576 where: short stacking energy: -371.826 Base-Backbone interact. energy: -2.623 local terms energy: -422.485963 where: bonds (distance) C4'-P energy: -72.796 bonds (distance) P-C4' energy: -94.713 flat angles C4'-P-C4' energy: -82.775 flat angles P-C4'-P energy: -56.054 tors. eta vs tors. theta energy: -116.147 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: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1118.041805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.041805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.774558 (E_RNA) where: Base-Base interactions energy: -726.737 where: short stacking energy: -323.236 Base-Backbone interact. energy: 1.168 local terms energy: -393.205789 where: bonds (distance) C4'-P energy: -80.498 bonds (distance) P-C4' energy: -74.221 flat angles C4'-P-C4' energy: -84.819 flat angles P-C4'-P energy: -62.436 tors. eta vs tors. theta energy: -91.233 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: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1135.595150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.595150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.368565 (E_RNA) where: Base-Base interactions energy: -730.963 where: short stacking energy: -339.463 Base-Backbone interact. energy: 3.827 local terms energy: -409.232659 where: bonds (distance) C4'-P energy: -80.312 bonds (distance) P-C4' energy: -84.452 flat angles C4'-P-C4' energy: -90.307 flat angles P-C4'-P energy: -50.483 tors. eta vs tors. theta energy: -103.679 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: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1049.049522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.049522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.603865 (E_RNA) where: Base-Base interactions energy: -692.834 where: short stacking energy: -300.801 Base-Backbone interact. energy: -0.253 local terms energy: -358.517272 where: bonds (distance) C4'-P energy: -62.815 bonds (distance) P-C4' energy: -72.936 flat angles C4'-P-C4' energy: -74.332 flat angles P-C4'-P energy: -57.164 tors. eta vs tors. theta energy: -91.270 Dist. restrs. and SS energy: 2.554 (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: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -980.165139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.165139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.863351 (E_RNA) where: Base-Base interactions energy: -639.894 where: short stacking energy: -269.987 Base-Backbone interact. energy: -0.616 local terms energy: -342.352760 where: bonds (distance) C4'-P energy: -75.761 bonds (distance) P-C4' energy: -77.822 flat angles C4'-P-C4' energy: -83.451 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -63.889 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -904.755811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.755811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.144207 (E_RNA) where: Base-Base interactions energy: -590.290 where: short stacking energy: -258.922 Base-Backbone interact. energy: -2.041 local terms energy: -318.813118 where: bonds (distance) C4'-P energy: -76.367 bonds (distance) P-C4' energy: -63.144 flat angles C4'-P-C4' energy: -76.853 flat angles P-C4'-P energy: -48.502 tors. eta vs tors. theta energy: -53.948 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -869.343029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.343029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.698702 (E_RNA) where: Base-Base interactions energy: -574.065 where: short stacking energy: -223.533 Base-Backbone interact. energy: 5.401 local terms energy: -302.034537 where: bonds (distance) C4'-P energy: -67.012 bonds (distance) P-C4' energy: -73.266 flat angles C4'-P-C4' energy: -71.731 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -51.900 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: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1572.485770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.485770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.549899 (E_RNA) where: Base-Base interactions energy: -1111.489 where: short stacking energy: -461.034 Base-Backbone interact. energy: -0.853 local terms energy: -463.207425 where: bonds (distance) C4'-P energy: -82.595 bonds (distance) P-C4' energy: -85.560 flat angles C4'-P-C4' energy: -93.023 flat angles P-C4'-P energy: -61.823 tors. eta vs tors. theta energy: -140.206 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1447.096604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.096604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.520076 (E_RNA) where: Base-Base interactions energy: -974.644 where: short stacking energy: -400.602 Base-Backbone interact. energy: 0.021 local terms energy: -478.896604 where: bonds (distance) C4'-P energy: -100.120 bonds (distance) P-C4' energy: -85.226 flat angles C4'-P-C4' energy: -96.203 flat angles P-C4'-P energy: -65.793 tors. eta vs tors. theta energy: -131.554 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1439.768112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.768112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.830205 (E_RNA) where: Base-Base interactions energy: -979.927 where: short stacking energy: -409.651 Base-Backbone interact. energy: -1.663 local terms energy: -460.239974 where: bonds (distance) C4'-P energy: -73.854 bonds (distance) P-C4' energy: -80.178 flat angles C4'-P-C4' energy: -100.213 flat angles P-C4'-P energy: -64.267 tors. eta vs tors. theta energy: -141.728 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1367.234417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.234417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.278335 (E_RNA) where: Base-Base interactions energy: -950.135 where: short stacking energy: -397.684 Base-Backbone interact. energy: -0.839 local terms energy: -425.304328 where: bonds (distance) C4'-P energy: -78.015 bonds (distance) P-C4' energy: -82.514 flat angles C4'-P-C4' energy: -93.058 flat angles P-C4'-P energy: -54.153 tors. eta vs tors. theta energy: -117.564 Dist. restrs. and SS energy: 9.044 (S_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: 473 Temperature: 1.100000 Total energy: -1084.763566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.763566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.951528 (E_RNA) where: Base-Base interactions energy: -706.497 where: short stacking energy: -312.837 Base-Backbone interact. energy: -3.650 local terms energy: -375.804127 where: bonds (distance) C4'-P energy: -72.563 bonds (distance) P-C4' energy: -80.856 flat angles C4'-P-C4' energy: -85.230 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -88.593 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: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1101.538684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.538684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.190226 (E_RNA) where: Base-Base interactions energy: -706.339 where: short stacking energy: -309.974 Base-Backbone interact. energy: -0.996 local terms energy: -394.855228 where: bonds (distance) C4'-P energy: -90.412 bonds (distance) P-C4' energy: -78.189 flat angles C4'-P-C4' energy: -87.450 flat angles P-C4'-P energy: -55.107 tors. eta vs tors. theta energy: -83.697 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1004.880881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.880881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.132586 (E_RNA) where: Base-Base interactions energy: -661.960 where: short stacking energy: -292.210 Base-Backbone interact. energy: 0.081 local terms energy: -344.254454 where: bonds (distance) C4'-P energy: -69.636 bonds (distance) P-C4' energy: -79.258 flat angles C4'-P-C4' energy: -72.561 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -74.619 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: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -962.307416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.307416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.077332 (E_RNA) where: Base-Base interactions energy: -644.677 where: short stacking energy: -289.184 Base-Backbone interact. energy: 0.789 local terms energy: -322.189474 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -86.806 flat angles P-C4'-P energy: -46.554 tors. eta vs tors. theta energy: -82.748 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -913.276286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.276286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.746944 (E_RNA) where: Base-Base interactions energy: -580.502 where: short stacking energy: -235.448 Base-Backbone interact. energy: -1.169 local terms energy: -333.076033 where: bonds (distance) C4'-P energy: -71.334 bonds (distance) P-C4' energy: -80.342 flat angles C4'-P-C4' energy: -72.289 flat angles P-C4'-P energy: -48.146 tors. eta vs tors. theta energy: -60.966 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: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -882.985164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.985164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.382184 (E_RNA) where: Base-Base interactions energy: -579.126 where: short stacking energy: -242.874 Base-Backbone interact. energy: -2.286 local terms energy: -304.969256 where: bonds (distance) C4'-P energy: -70.835 bonds (distance) P-C4' energy: -68.711 flat angles C4'-P-C4' energy: -56.411 flat angles P-C4'-P energy: -51.288 tors. eta vs tors. theta energy: -57.725 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: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1571.012559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.012559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.283203 (E_RNA) where: Base-Base interactions energy: -1099.911 where: short stacking energy: -464.140 Base-Backbone interact. energy: -1.693 local terms energy: -472.679339 where: bonds (distance) C4'-P energy: -88.278 bonds (distance) P-C4' energy: -74.905 flat angles C4'-P-C4' energy: -101.967 flat angles P-C4'-P energy: -64.319 tors. eta vs tors. theta energy: -143.211 Dist. restrs. and SS energy: 3.271 (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: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1430.285897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.285897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.415565 (E_RNA) where: Base-Base interactions energy: -973.864 where: short stacking energy: -417.716 Base-Backbone interact. energy: -0.877 local terms energy: -460.674452 where: bonds (distance) C4'-P energy: -83.839 bonds (distance) P-C4' energy: -76.988 flat angles C4'-P-C4' energy: -104.106 flat angles P-C4'-P energy: -70.847 tors. eta vs tors. theta energy: -124.894 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1426.650540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.650540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.349477 (E_RNA) where: Base-Base interactions energy: -971.724 where: short stacking energy: -411.232 Base-Backbone interact. energy: -1.636 local terms energy: -455.988725 where: bonds (distance) C4'-P energy: -76.315 bonds (distance) P-C4' energy: -79.417 flat angles C4'-P-C4' energy: -95.556 flat angles P-C4'-P energy: -71.848 tors. eta vs tors. theta energy: -132.853 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1324.257126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.257126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.929911 (E_RNA) where: Base-Base interactions energy: -919.315 where: short stacking energy: -383.176 Base-Backbone interact. energy: -3.844 local terms energy: -409.771401 where: bonds (distance) C4'-P energy: -82.491 bonds (distance) P-C4' energy: -72.186 flat angles C4'-P-C4' energy: -86.795 flat angles P-C4'-P energy: -51.275 tors. eta vs tors. theta energy: -117.023 Dist. restrs. and SS energy: 8.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1099.507295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.507295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.172020 (E_RNA) where: Base-Base interactions energy: -710.283 where: short stacking energy: -319.604 Base-Backbone interact. energy: -1.026 local terms energy: -388.863197 where: bonds (distance) C4'-P energy: -75.466 bonds (distance) P-C4' energy: -78.277 flat angles C4'-P-C4' energy: -82.299 flat angles P-C4'-P energy: -60.161 tors. eta vs tors. theta energy: -92.660 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: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1041.836407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.836407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.690708 (E_RNA) where: Base-Base interactions energy: -671.018 where: short stacking energy: -287.790 Base-Backbone interact. energy: 2.399 local terms energy: -374.071601 where: bonds (distance) C4'-P energy: -73.793 bonds (distance) P-C4' energy: -76.759 flat angles C4'-P-C4' energy: -86.373 flat angles P-C4'-P energy: -64.812 tors. eta vs tors. theta energy: -72.334 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1068.031355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.031355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.370467 (E_RNA) where: Base-Base interactions energy: -702.951 where: short stacking energy: -301.360 Base-Backbone interact. energy: 1.056 local terms energy: -371.476089 where: bonds (distance) C4'-P energy: -78.273 bonds (distance) P-C4' energy: -68.437 flat angles C4'-P-C4' energy: -87.215 flat angles P-C4'-P energy: -47.815 tors. eta vs tors. theta energy: -89.736 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -958.592046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.592046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.510002 (E_RNA) where: Base-Base interactions energy: -611.299 where: short stacking energy: -262.709 Base-Backbone interact. energy: 0.474 local terms energy: -350.684646 where: bonds (distance) C4'-P energy: -76.882 bonds (distance) P-C4' energy: -73.083 flat angles C4'-P-C4' energy: -76.672 flat angles P-C4'-P energy: -51.772 tors. eta vs tors. theta energy: -72.277 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: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -904.378715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.378715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.112714 (E_RNA) where: Base-Base interactions energy: -581.858 where: short stacking energy: -266.169 Base-Backbone interact. energy: -0.182 local terms energy: -326.072946 where: bonds (distance) C4'-P energy: -67.976 bonds (distance) P-C4' energy: -72.657 flat angles C4'-P-C4' energy: -69.996 flat angles P-C4'-P energy: -50.476 tors. eta vs tors. theta energy: -64.967 Dist. restrs. and SS energy: 3.734 (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: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -896.741847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.741847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.604763 (E_RNA) where: Base-Base interactions energy: -576.865 where: short stacking energy: -245.651 Base-Backbone interact. energy: 0.733 local terms energy: -322.472303 where: bonds (distance) C4'-P energy: -72.086 bonds (distance) P-C4' energy: -62.879 flat angles C4'-P-C4' energy: -75.761 flat angles P-C4'-P energy: -52.332 tors. eta vs tors. theta energy: -59.415 Dist. restrs. and SS energy: 1.863 (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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1578.568483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.568483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.464614 (E_RNA) where: Base-Base interactions energy: -1106.952 where: short stacking energy: -455.823 Base-Backbone interact. energy: -2.400 local terms energy: -472.112726 where: bonds (distance) C4'-P energy: -77.706 bonds (distance) P-C4' energy: -95.969 flat angles C4'-P-C4' energy: -88.431 flat angles P-C4'-P energy: -69.256 tors. eta vs tors. theta energy: -140.751 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1488.259887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.259887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.131564 (E_RNA) where: Base-Base interactions energy: -1018.119 where: short stacking energy: -434.558 Base-Backbone interact. energy: -2.261 local terms energy: -472.752117 where: bonds (distance) C4'-P energy: -91.844 bonds (distance) P-C4' energy: -83.166 flat angles C4'-P-C4' energy: -100.359 flat angles P-C4'-P energy: -58.660 tors. eta vs tors. theta energy: -138.722 Dist. restrs. and SS energy: 4.872 (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: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1416.111885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.111885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.652814 (E_RNA) where: Base-Base interactions energy: -963.503 where: short stacking energy: -409.414 Base-Backbone interact. energy: -1.017 local terms energy: -455.132703 where: bonds (distance) C4'-P energy: -84.931 bonds (distance) P-C4' energy: -87.176 flat angles C4'-P-C4' energy: -81.577 flat angles P-C4'-P energy: -65.880 tors. eta vs tors. theta energy: -135.569 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1334.883790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.883790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.019977 (E_RNA) where: Base-Base interactions energy: -905.838 where: short stacking energy: -391.638 Base-Backbone interact. energy: -1.492 local terms energy: -428.690167 where: bonds (distance) C4'-P energy: -77.406 bonds (distance) P-C4' energy: -81.280 flat angles C4'-P-C4' energy: -87.489 flat angles P-C4'-P energy: -64.034 tors. eta vs tors. theta energy: -118.481 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: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1087.574501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.574501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.454576 (E_RNA) where: Base-Base interactions energy: -696.518 where: short stacking energy: -319.888 Base-Backbone interact. energy: -0.050 local terms energy: -392.887108 where: bonds (distance) C4'-P energy: -88.691 bonds (distance) P-C4' energy: -79.030 flat angles C4'-P-C4' energy: -81.636 flat angles P-C4'-P energy: -60.854 tors. eta vs tors. theta energy: -82.677 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1040.697956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.697956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.134169 (E_RNA) where: Base-Base interactions energy: -681.158 where: short stacking energy: -305.305 Base-Backbone interact. energy: 0.200 local terms energy: -361.176848 where: bonds (distance) C4'-P energy: -73.196 bonds (distance) P-C4' energy: -71.402 flat angles C4'-P-C4' energy: -84.969 flat angles P-C4'-P energy: -48.351 tors. eta vs tors. theta energy: -83.259 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1006.695114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.695114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.697579 (E_RNA) where: Base-Base interactions energy: -641.291 where: short stacking energy: -282.538 Base-Backbone interact. energy: -2.960 local terms energy: -365.446403 where: bonds (distance) C4'-P energy: -71.480 bonds (distance) P-C4' energy: -82.324 flat angles C4'-P-C4' energy: -88.451 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -82.614 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -974.431555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.431555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.270230 (E_RNA) where: Base-Base interactions energy: -616.482 where: short stacking energy: -263.847 Base-Backbone interact. energy: -1.199 local terms energy: -358.589070 where: bonds (distance) C4'-P energy: -78.278 bonds (distance) P-C4' energy: -79.454 flat angles C4'-P-C4' energy: -72.424 flat angles P-C4'-P energy: -52.338 tors. eta vs tors. theta energy: -76.096 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -897.801961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.801961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.456534 (E_RNA) where: Base-Base interactions energy: -603.969 where: short stacking energy: -246.171 Base-Backbone interact. energy: 1.714 local terms energy: -299.201206 where: bonds (distance) C4'-P energy: -59.378 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -73.597 flat angles P-C4'-P energy: -58.800 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -866.672166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.672166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.300188 (E_RNA) where: Base-Base interactions energy: -571.251 where: short stacking energy: -255.531 Base-Backbone interact. energy: -2.182 local terms energy: -296.867475 where: bonds (distance) C4'-P energy: -57.822 bonds (distance) P-C4' energy: -64.056 flat angles C4'-P-C4' energy: -81.631 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -58.342 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1563.351089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.351089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.470196 (E_RNA) where: Base-Base interactions energy: -1099.324 where: short stacking energy: -453.355 Base-Backbone interact. energy: -2.594 local terms energy: -464.551280 where: bonds (distance) C4'-P energy: -82.510 bonds (distance) P-C4' energy: -84.259 flat angles C4'-P-C4' energy: -93.804 flat angles P-C4'-P energy: -63.947 tors. eta vs tors. theta energy: -140.032 Dist. restrs. and SS energy: 3.119 (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: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1477.831483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.831483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.528077 (E_RNA) where: Base-Base interactions energy: -995.142 where: short stacking energy: -424.053 Base-Backbone interact. energy: -1.945 local terms energy: -484.441420 where: bonds (distance) C4'-P energy: -86.876 bonds (distance) P-C4' energy: -97.852 flat angles C4'-P-C4' energy: -98.392 flat angles P-C4'-P energy: -62.608 tors. eta vs tors. theta energy: -138.713 Dist. restrs. and SS energy: 3.697 (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: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1399.647215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.647215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.649075 (E_RNA) where: Base-Base interactions energy: -945.830 where: short stacking energy: -396.398 Base-Backbone interact. energy: 0.204 local terms energy: -459.022780 where: bonds (distance) C4'-P energy: -79.741 bonds (distance) P-C4' energy: -86.765 flat angles C4'-P-C4' energy: -103.949 flat angles P-C4'-P energy: -56.929 tors. eta vs tors. theta energy: -131.639 Dist. restrs. and SS energy: 5.002 (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: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1348.484092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.484092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.127707 (E_RNA) where: Base-Base interactions energy: -921.734 where: short stacking energy: -377.756 Base-Backbone interact. energy: -2.722 local terms energy: -424.671502 where: bonds (distance) C4'-P energy: -75.301 bonds (distance) P-C4' energy: -66.281 flat angles C4'-P-C4' energy: -91.330 flat angles P-C4'-P energy: -69.220 tors. eta vs tors. theta energy: -122.539 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1079.403511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.403511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.393124 (E_RNA) where: Base-Base interactions energy: -714.527 where: short stacking energy: -317.971 Base-Backbone interact. energy: -0.116 local terms energy: -365.750843 where: bonds (distance) C4'-P energy: -79.584 bonds (distance) P-C4' energy: -86.475 flat angles C4'-P-C4' energy: -79.195 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -76.693 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: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1066.892593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.892593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.684965 (E_RNA) where: Base-Base interactions energy: -711.145 where: short stacking energy: -305.308 Base-Backbone interact. energy: -0.079 local terms energy: -357.461075 where: bonds (distance) C4'-P energy: -64.786 bonds (distance) P-C4' energy: -86.974 flat angles C4'-P-C4' energy: -68.908 flat angles P-C4'-P energy: -53.867 tors. eta vs tors. theta energy: -82.927 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: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1040.409939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.409939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.889058 (E_RNA) where: Base-Base interactions energy: -654.948 where: short stacking energy: -285.359 Base-Backbone interact. energy: -2.083 local terms energy: -384.857749 where: bonds (distance) C4'-P energy: -79.854 bonds (distance) P-C4' energy: -80.588 flat angles C4'-P-C4' energy: -82.935 flat angles P-C4'-P energy: -65.941 tors. eta vs tors. theta energy: -75.540 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: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -988.279540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.279540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.622855 (E_RNA) where: Base-Base interactions energy: -634.914 where: short stacking energy: -268.807 Base-Backbone interact. energy: -1.121 local terms energy: -354.588257 where: bonds (distance) C4'-P energy: -74.499 bonds (distance) P-C4' energy: -83.112 flat angles C4'-P-C4' energy: -72.160 flat angles P-C4'-P energy: -51.392 tors. eta vs tors. theta energy: -73.425 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: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -900.699127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.699127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.338872 (E_RNA) where: Base-Base interactions energy: -586.723 where: short stacking energy: -244.402 Base-Backbone interact. energy: 4.977 local terms energy: -319.593357 where: bonds (distance) C4'-P energy: -69.549 bonds (distance) P-C4' energy: -80.829 flat angles C4'-P-C4' energy: -70.653 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -62.874 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: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -839.975993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.975993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.250336 (E_RNA) where: Base-Base interactions energy: -533.050 where: short stacking energy: -219.219 Base-Backbone interact. energy: -2.183 local terms energy: -309.018265 where: bonds (distance) C4'-P energy: -66.398 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -81.406 flat angles P-C4'-P energy: -47.020 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1538.044406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.044406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.008997 (E_RNA) where: Base-Base interactions energy: -1062.616 where: short stacking energy: -440.876 Base-Backbone interact. energy: 0.359 local terms energy: -479.752316 where: bonds (distance) C4'-P energy: -84.338 bonds (distance) P-C4' energy: -90.718 flat angles C4'-P-C4' energy: -94.401 flat angles P-C4'-P energy: -68.126 tors. eta vs tors. theta energy: -142.169 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1457.069015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.069015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.667178 (E_RNA) where: Base-Base interactions energy: -1008.981 where: short stacking energy: -434.163 Base-Backbone interact. energy: -2.773 local terms energy: -452.912857 where: bonds (distance) C4'-P energy: -89.436 bonds (distance) P-C4' energy: -85.922 flat angles C4'-P-C4' energy: -93.389 flat angles P-C4'-P energy: -53.708 tors. eta vs tors. theta energy: -130.457 Dist. restrs. and SS energy: 7.598 (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: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1398.797038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.797038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.707894 (E_RNA) where: Base-Base interactions energy: -960.071 where: short stacking energy: -395.365 Base-Backbone interact. energy: -0.839 local terms energy: -442.797701 where: bonds (distance) C4'-P energy: -75.888 bonds (distance) P-C4' energy: -82.904 flat angles C4'-P-C4' energy: -93.600 flat angles P-C4'-P energy: -64.180 tors. eta vs tors. theta energy: -126.226 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1350.623988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.623988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.294868 (E_RNA) where: Base-Base interactions energy: -901.952 where: short stacking energy: -382.025 Base-Backbone interact. energy: 0.738 local terms energy: -450.080569 where: bonds (distance) C4'-P energy: -79.916 bonds (distance) P-C4' energy: -77.757 flat angles C4'-P-C4' energy: -100.516 flat angles P-C4'-P energy: -72.844 tors. eta vs tors. theta energy: -119.049 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: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1112.325995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.325995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.068559 (E_RNA) where: Base-Base interactions energy: -729.232 where: short stacking energy: -334.492 Base-Backbone interact. energy: 0.468 local terms energy: -387.304363 where: bonds (distance) C4'-P energy: -79.953 bonds (distance) P-C4' energy: -71.732 flat angles C4'-P-C4' energy: -95.267 flat angles P-C4'-P energy: -54.123 tors. eta vs tors. theta energy: -86.229 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: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1037.950011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.950011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.100743 (E_RNA) where: Base-Base interactions energy: -666.060 where: short stacking energy: -292.435 Base-Backbone interact. energy: 5.762 local terms energy: -379.802531 where: bonds (distance) C4'-P energy: -72.805 bonds (distance) P-C4' energy: -90.209 flat angles C4'-P-C4' energy: -81.209 flat angles P-C4'-P energy: -58.402 tors. eta vs tors. theta energy: -77.178 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1003.480615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.480615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.466753 (E_RNA) where: Base-Base interactions energy: -675.026 where: short stacking energy: -296.425 Base-Backbone interact. energy: -0.929 local terms energy: -329.511548 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -72.921 flat angles C4'-P-C4' energy: -77.748 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -80.049 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -971.666484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.666484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.720435 (E_RNA) where: Base-Base interactions energy: -642.518 where: short stacking energy: -273.633 Base-Backbone interact. energy: -1.104 local terms energy: -330.098529 where: bonds (distance) C4'-P energy: -64.835 bonds (distance) P-C4' energy: -67.147 flat angles C4'-P-C4' energy: -66.890 flat angles P-C4'-P energy: -52.826 tors. eta vs tors. theta energy: -78.400 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: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -883.277517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.277517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.783128 (E_RNA) where: Base-Base interactions energy: -571.733 where: short stacking energy: -249.501 Base-Backbone interact. energy: -1.579 local terms energy: -311.470939 where: bonds (distance) C4'-P energy: -74.831 bonds (distance) P-C4' energy: -70.253 flat angles C4'-P-C4' energy: -61.658 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -60.295 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -861.473207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.473207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.534542 (E_RNA) where: Base-Base interactions energy: -562.728 where: short stacking energy: -237.420 Base-Backbone interact. energy: 1.330 local terms energy: -303.136569 where: bonds (distance) C4'-P energy: -60.090 bonds (distance) P-C4' energy: -71.179 flat angles C4'-P-C4' energy: -70.877 flat angles P-C4'-P energy: -48.509 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1542.707192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.707192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.103511 (E_RNA) where: Base-Base interactions energy: -1071.768 where: short stacking energy: -450.568 Base-Backbone interact. energy: -1.605 local terms energy: -471.731364 where: bonds (distance) C4'-P energy: -68.651 bonds (distance) P-C4' energy: -90.673 flat angles C4'-P-C4' energy: -104.795 flat angles P-C4'-P energy: -64.546 tors. eta vs tors. theta energy: -143.066 Dist. restrs. and SS energy: 2.396 (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: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1465.186595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.186595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.357850 (E_RNA) where: Base-Base interactions energy: -1022.518 where: short stacking energy: -423.485 Base-Backbone interact. energy: 0.548 local terms energy: -451.387455 where: bonds (distance) C4'-P energy: -75.486 bonds (distance) P-C4' energy: -89.133 flat angles C4'-P-C4' energy: -87.361 flat angles P-C4'-P energy: -66.048 tors. eta vs tors. theta energy: -133.360 Dist. restrs. and SS energy: 8.171 (S_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: 478 Temperature: 1.000000 Total energy: -1378.279850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.279850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.861519 (E_RNA) where: Base-Base interactions energy: -942.499 where: short stacking energy: -386.150 Base-Backbone interact. energy: -1.515 local terms energy: -434.847634 where: bonds (distance) C4'-P energy: -79.515 bonds (distance) P-C4' energy: -84.371 flat angles C4'-P-C4' energy: -84.073 flat angles P-C4'-P energy: -64.801 tors. eta vs tors. theta energy: -122.088 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: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1358.655013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.655013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.468830 (E_RNA) where: Base-Base interactions energy: -944.328 where: short stacking energy: -392.691 Base-Backbone interact. energy: -0.307 local terms energy: -419.833998 where: bonds (distance) C4'-P energy: -71.921 bonds (distance) P-C4' energy: -81.662 flat angles C4'-P-C4' energy: -89.332 flat angles P-C4'-P energy: -59.816 tors. eta vs tors. theta energy: -117.102 Dist. restrs. and SS energy: 5.814 (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: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1131.206591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.206591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.753950 (E_RNA) where: Base-Base interactions energy: -744.580 where: short stacking energy: -328.991 Base-Backbone interact. energy: -0.595 local terms energy: -387.578722 where: bonds (distance) C4'-P energy: -75.663 bonds (distance) P-C4' energy: -74.812 flat angles C4'-P-C4' energy: -90.228 flat angles P-C4'-P energy: -53.777 tors. eta vs tors. theta energy: -93.099 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1048.501884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.501884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.772454 (E_RNA) where: Base-Base interactions energy: -677.141 where: short stacking energy: -310.157 Base-Backbone interact. energy: 3.182 local terms energy: -378.813623 where: bonds (distance) C4'-P energy: -83.446 bonds (distance) P-C4' energy: -82.553 flat angles C4'-P-C4' energy: -79.003 flat angles P-C4'-P energy: -53.745 tors. eta vs tors. theta energy: -80.067 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1010.585992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.585992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.480905 (E_RNA) where: Base-Base interactions energy: -656.959 where: short stacking energy: -285.816 Base-Backbone interact. energy: -1.880 local terms energy: -352.641565 where: bonds (distance) C4'-P energy: -66.416 bonds (distance) P-C4' energy: -72.870 flat angles C4'-P-C4' energy: -76.382 flat angles P-C4'-P energy: -58.421 tors. eta vs tors. theta energy: -78.554 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -969.171915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.171915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.922923 (E_RNA) where: Base-Base interactions energy: -633.311 where: short stacking energy: -276.966 Base-Backbone interact. energy: 0.938 local terms energy: -341.549946 where: bonds (distance) C4'-P energy: -62.710 bonds (distance) P-C4' energy: -85.946 flat angles C4'-P-C4' energy: -65.092 flat angles P-C4'-P energy: -53.751 tors. eta vs tors. theta energy: -74.051 Dist. restrs. and SS energy: 4.751 (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: 478 Temperature: 1.300000 Total energy: -905.056638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.056638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.713515 (E_RNA) where: Base-Base interactions energy: -573.442 where: short stacking energy: -214.140 Base-Backbone interact. energy: 3.119 local terms energy: -335.390183 where: bonds (distance) C4'-P energy: -74.405 bonds (distance) P-C4' energy: -74.931 flat angles C4'-P-C4' energy: -75.673 flat angles P-C4'-P energy: -57.352 tors. eta vs tors. theta energy: -53.030 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: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -865.728789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.728789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.402841 (E_RNA) where: Base-Base interactions energy: -563.502 where: short stacking energy: -226.426 Base-Backbone interact. energy: -1.854 local terms energy: -303.046542 where: bonds (distance) C4'-P energy: -74.460 bonds (distance) P-C4' energy: -80.232 flat angles C4'-P-C4' energy: -66.578 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1530.127953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.127953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.998225 (E_RNA) where: Base-Base interactions energy: -1067.983 where: short stacking energy: -462.768 Base-Backbone interact. energy: -0.161 local terms energy: -464.854188 where: bonds (distance) C4'-P energy: -69.786 bonds (distance) P-C4' energy: -90.206 flat angles C4'-P-C4' energy: -100.480 flat angles P-C4'-P energy: -63.371 tors. eta vs tors. theta energy: -141.011 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1502.081177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.081177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.574345 (E_RNA) where: Base-Base interactions energy: -1026.289 where: short stacking energy: -439.949 Base-Backbone interact. energy: -0.886 local terms energy: -485.400212 where: bonds (distance) C4'-P energy: -89.701 bonds (distance) P-C4' energy: -86.708 flat angles C4'-P-C4' energy: -99.932 flat angles P-C4'-P energy: -67.388 tors. eta vs tors. theta energy: -141.671 Dist. restrs. and SS energy: 10.493 (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: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1394.321705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.321705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.107586 (E_RNA) where: Base-Base interactions energy: -969.683 where: short stacking energy: -398.905 Base-Backbone interact. energy: -3.780 local terms energy: -421.644991 where: bonds (distance) C4'-P energy: -77.530 bonds (distance) P-C4' energy: -78.937 flat angles C4'-P-C4' energy: -86.809 flat angles P-C4'-P energy: -54.470 tors. eta vs tors. theta energy: -123.899 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1347.493199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.493199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.198073 (E_RNA) where: Base-Base interactions energy: -941.632 where: short stacking energy: -384.744 Base-Backbone interact. energy: 0.036 local terms energy: -412.601636 where: bonds (distance) C4'-P energy: -64.568 bonds (distance) P-C4' energy: -81.410 flat angles C4'-P-C4' energy: -91.997 flat angles P-C4'-P energy: -65.089 tors. eta vs tors. theta energy: -109.538 Dist. restrs. and SS energy: 6.705 (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: 479 Temperature: 1.100000 Total energy: -1129.192361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.192361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.104563 (E_RNA) where: Base-Base interactions energy: -745.631 where: short stacking energy: -315.117 Base-Backbone interact. energy: 0.666 local terms energy: -385.139846 where: bonds (distance) C4'-P energy: -77.268 bonds (distance) P-C4' energy: -79.679 flat angles C4'-P-C4' energy: -81.172 flat angles P-C4'-P energy: -59.814 tors. eta vs tors. theta energy: -87.207 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1057.434719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.434719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.346685 (E_RNA) where: Base-Base interactions energy: -671.565 where: short stacking energy: -295.803 Base-Backbone interact. energy: -2.089 local terms energy: -384.692874 where: bonds (distance) C4'-P energy: -78.924 bonds (distance) P-C4' energy: -94.541 flat angles C4'-P-C4' energy: -84.385 flat angles P-C4'-P energy: -51.317 tors. eta vs tors. theta energy: -75.524 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: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1009.918840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.918840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.220067 (E_RNA) where: Base-Base interactions energy: -646.370 where: short stacking energy: -275.825 Base-Backbone interact. energy: -2.923 local terms energy: -362.926743 where: bonds (distance) C4'-P energy: -71.945 bonds (distance) P-C4' energy: -82.665 flat angles C4'-P-C4' energy: -85.989 flat angles P-C4'-P energy: -50.445 tors. eta vs tors. theta energy: -71.883 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: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -971.651586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.651586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.195466 (E_RNA) where: Base-Base interactions energy: -627.553 where: short stacking energy: -288.578 Base-Backbone interact. energy: -1.126 local terms energy: -345.516709 where: bonds (distance) C4'-P energy: -62.783 bonds (distance) P-C4' energy: -67.655 flat angles C4'-P-C4' energy: -72.412 flat angles P-C4'-P energy: -54.503 tors. eta vs tors. theta energy: -88.164 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -896.330900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.330900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.160256 (E_RNA) where: Base-Base interactions energy: -577.053 where: short stacking energy: -251.350 Base-Backbone interact. energy: 2.648 local terms energy: -322.755492 where: bonds (distance) C4'-P energy: -68.909 bonds (distance) P-C4' energy: -79.798 flat angles C4'-P-C4' energy: -73.207 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -58.796 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: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -851.784585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.784585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.447448 (E_RNA) where: Base-Base interactions energy: -554.640 where: short stacking energy: -236.136 Base-Backbone interact. energy: -0.859 local terms energy: -299.947646 where: bonds (distance) C4'-P energy: -59.027 bonds (distance) P-C4' energy: -79.198 flat angles C4'-P-C4' energy: -62.663 flat angles P-C4'-P energy: -49.057 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 3.663 (S_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: 480 Temperature: 0.900000 Total energy: -1551.289170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.289170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.414426 (E_RNA) where: Base-Base interactions energy: -1074.055 where: short stacking energy: -456.091 Base-Backbone interact. energy: -1.490 local terms energy: -478.869944 where: bonds (distance) C4'-P energy: -89.779 bonds (distance) P-C4' energy: -81.422 flat angles C4'-P-C4' energy: -101.700 flat angles P-C4'-P energy: -64.880 tors. eta vs tors. theta energy: -141.089 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1508.426530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.426530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.211142 (E_RNA) where: Base-Base interactions energy: -1040.525 where: short stacking energy: -434.848 Base-Backbone interact. energy: -1.230 local terms energy: -476.455331 where: bonds (distance) C4'-P energy: -75.425 bonds (distance) P-C4' energy: -80.965 flat angles C4'-P-C4' energy: -93.156 flat angles P-C4'-P energy: -80.929 tors. eta vs tors. theta energy: -145.981 Dist. restrs. and SS energy: 9.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1413.241698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.241698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.586630 (E_RNA) where: Base-Base interactions energy: -958.205 where: short stacking energy: -396.604 Base-Backbone interact. energy: -0.884 local terms energy: -455.497513 where: bonds (distance) C4'-P energy: -88.594 bonds (distance) P-C4' energy: -96.869 flat angles C4'-P-C4' energy: -87.888 flat angles P-C4'-P energy: -63.434 tors. eta vs tors. theta energy: -118.712 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: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1320.649576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.649576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.991072 (E_RNA) where: Base-Base interactions energy: -911.777 where: short stacking energy: -372.132 Base-Backbone interact. energy: -1.550 local terms energy: -412.663727 where: bonds (distance) C4'-P energy: -71.863 bonds (distance) P-C4' energy: -73.374 flat angles C4'-P-C4' energy: -83.163 flat angles P-C4'-P energy: -76.175 tors. eta vs tors. theta energy: -108.089 Dist. restrs. and SS energy: 5.341 (S_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: 480 Temperature: 1.100000 Total energy: -1126.987350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.987350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.780089 (E_RNA) where: Base-Base interactions energy: -744.215 where: short stacking energy: -331.876 Base-Backbone interact. energy: 1.997 local terms energy: -385.561690 where: bonds (distance) C4'-P energy: -85.015 bonds (distance) P-C4' energy: -75.036 flat angles C4'-P-C4' energy: -72.908 flat angles P-C4'-P energy: -61.295 tors. eta vs tors. theta energy: -91.307 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: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1101.988202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.988202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.627996 (E_RNA) where: Base-Base interactions energy: -726.245 where: short stacking energy: -319.358 Base-Backbone interact. energy: -3.164 local terms energy: -373.219905 where: bonds (distance) C4'-P energy: -78.096 bonds (distance) P-C4' energy: -71.140 flat angles C4'-P-C4' energy: -77.070 flat angles P-C4'-P energy: -59.274 tors. eta vs tors. theta energy: -87.640 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: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1035.899249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.899249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.492033 (E_RNA) where: Base-Base interactions energy: -714.603 where: short stacking energy: -315.484 Base-Backbone interact. energy: 0.387 local terms energy: -323.275742 where: bonds (distance) C4'-P energy: -64.639 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -86.896 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -72.102 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -957.049728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.049728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.423183 (E_RNA) where: Base-Base interactions energy: -622.077 where: short stacking energy: -267.450 Base-Backbone interact. energy: 2.769 local terms energy: -341.114595 where: bonds (distance) C4'-P energy: -77.742 bonds (distance) P-C4' energy: -78.806 flat angles C4'-P-C4' energy: -81.024 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -68.574 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: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -932.699562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.699562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.534579 (E_RNA) where: Base-Base interactions energy: -610.313 where: short stacking energy: -267.816 Base-Backbone interact. energy: -0.839 local terms energy: -322.382174 where: bonds (distance) C4'-P energy: -70.831 bonds (distance) P-C4' energy: -61.325 flat angles C4'-P-C4' energy: -71.748 flat angles P-C4'-P energy: -52.719 tors. eta vs tors. theta energy: -65.759 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -848.895053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.895053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.059091 (E_RNA) where: Base-Base interactions energy: -554.057 where: short stacking energy: -242.581 Base-Backbone interact. energy: 1.261 local terms energy: -299.263296 where: bonds (distance) C4'-P energy: -70.123 bonds (distance) P-C4' energy: -72.208 flat angles C4'-P-C4' energy: -62.775 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -55.543 Dist. restrs. and SS energy: 3.164 (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: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1542.462930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.462930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.193692 (E_RNA) where: Base-Base interactions energy: -1062.149 where: short stacking energy: -456.028 Base-Backbone interact. energy: -1.665 local terms energy: -483.380127 where: bonds (distance) C4'-P energy: -85.009 bonds (distance) P-C4' energy: -89.034 flat angles C4'-P-C4' energy: -99.389 flat angles P-C4'-P energy: -68.619 tors. eta vs tors. theta energy: -141.329 Dist. restrs. and SS energy: 4.731 (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: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1513.816984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.816984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.635475 (E_RNA) where: Base-Base interactions energy: -1045.644 where: short stacking energy: -440.088 Base-Backbone interact. energy: -0.998 local terms energy: -477.992914 where: bonds (distance) C4'-P energy: -90.634 bonds (distance) P-C4' energy: -84.526 flat angles C4'-P-C4' energy: -99.054 flat angles P-C4'-P energy: -69.760 tors. eta vs tors. theta energy: -134.019 Dist. restrs. and SS energy: 10.818 (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: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1375.186784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.186784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.859997 (E_RNA) where: Base-Base interactions energy: -944.748 where: short stacking energy: -418.092 Base-Backbone interact. energy: -0.359 local terms energy: -430.753063 where: bonds (distance) C4'-P energy: -77.898 bonds (distance) P-C4' energy: -80.149 flat angles C4'-P-C4' energy: -84.184 flat angles P-C4'-P energy: -54.646 tors. eta vs tors. theta energy: -133.876 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: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1318.163748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.163748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.611220 (E_RNA) where: Base-Base interactions energy: -904.772 where: short stacking energy: -387.704 Base-Backbone interact. energy: -0.560 local terms energy: -421.278987 where: bonds (distance) C4'-P energy: -82.601 bonds (distance) P-C4' energy: -82.794 flat angles C4'-P-C4' energy: -84.865 flat angles P-C4'-P energy: -57.574 tors. eta vs tors. theta energy: -113.445 Dist. restrs. and SS energy: 8.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1084.079783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.079783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.607014 (E_RNA) where: Base-Base interactions energy: -719.471 where: short stacking energy: -302.918 Base-Backbone interact. energy: -2.109 local terms energy: -363.026998 where: bonds (distance) C4'-P energy: -80.364 bonds (distance) P-C4' energy: -72.124 flat angles C4'-P-C4' energy: -88.036 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -79.137 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: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1080.295047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.295047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.264223 (E_RNA) where: Base-Base interactions energy: -710.850 where: short stacking energy: -329.174 Base-Backbone interact. energy: 0.932 local terms energy: -372.346294 where: bonds (distance) C4'-P energy: -72.773 bonds (distance) P-C4' energy: -79.023 flat angles C4'-P-C4' energy: -77.821 flat angles P-C4'-P energy: -53.350 tors. eta vs tors. theta energy: -89.379 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1026.618317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.618317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.048625 (E_RNA) where: Base-Base interactions energy: -661.483 where: short stacking energy: -290.700 Base-Backbone interact. energy: 0.491 local terms energy: -367.057138 where: bonds (distance) C4'-P energy: -81.038 bonds (distance) P-C4' energy: -81.516 flat angles C4'-P-C4' energy: -76.637 flat angles P-C4'-P energy: -52.200 tors. eta vs tors. theta energy: -75.666 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: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -928.152129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.152129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.076946 (E_RNA) where: Base-Base interactions energy: -603.907 where: short stacking energy: -265.826 Base-Backbone interact. energy: -0.763 local terms energy: -326.407228 where: bonds (distance) C4'-P energy: -75.480 bonds (distance) P-C4' energy: -74.196 flat angles C4'-P-C4' energy: -75.818 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -74.367 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -950.909240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.909240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.689032 (E_RNA) where: Base-Base interactions energy: -641.769 where: short stacking energy: -279.950 Base-Backbone interact. energy: -1.180 local terms energy: -312.739461 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -68.841 flat angles C4'-P-C4' energy: -78.596 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -70.571 Dist. restrs. and SS energy: 4.780 (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: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -841.575304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.575304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.456473 (E_RNA) where: Base-Base interactions energy: -561.295 where: short stacking energy: -242.307 Base-Backbone interact. energy: 2.185 local terms energy: -284.347051 where: bonds (distance) C4'-P energy: -64.369 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -67.888 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -59.327 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1547.665557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.665557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.035446 (E_RNA) where: Base-Base interactions energy: -1060.349 where: short stacking energy: -446.734 Base-Backbone interact. energy: -0.529 local terms energy: -492.157442 where: bonds (distance) C4'-P energy: -89.725 bonds (distance) P-C4' energy: -89.629 flat angles C4'-P-C4' energy: -99.146 flat angles P-C4'-P energy: -71.311 tors. eta vs tors. theta energy: -142.347 Dist. restrs. and SS energy: 5.370 (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: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1460.288723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.288723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.576268 (E_RNA) where: Base-Base interactions energy: -1007.399 where: short stacking energy: -434.964 Base-Backbone interact. energy: 3.370 local terms energy: -462.547573 where: bonds (distance) C4'-P energy: -77.450 bonds (distance) P-C4' energy: -79.246 flat angles C4'-P-C4' energy: -99.124 flat angles P-C4'-P energy: -61.081 tors. eta vs tors. theta energy: -145.647 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1388.186841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.186841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.820271 (E_RNA) where: Base-Base interactions energy: -928.240 where: short stacking energy: -403.230 Base-Backbone interact. energy: -3.179 local terms energy: -458.400481 where: bonds (distance) C4'-P energy: -73.996 bonds (distance) P-C4' energy: -82.963 flat angles C4'-P-C4' energy: -102.222 flat angles P-C4'-P energy: -68.099 tors. eta vs tors. theta energy: -131.121 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: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1297.280169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.280169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.536068 (E_RNA) where: Base-Base interactions energy: -890.695 where: short stacking energy: -385.978 Base-Backbone interact. energy: -0.798 local terms energy: -410.043291 where: bonds (distance) C4'-P energy: -78.255 bonds (distance) P-C4' energy: -74.834 flat angles C4'-P-C4' energy: -96.327 flat angles P-C4'-P energy: -47.215 tors. eta vs tors. theta energy: -113.412 Dist. restrs. and SS energy: 4.256 (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: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1124.584707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.584707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.335380 (E_RNA) where: Base-Base interactions energy: -716.598 where: short stacking energy: -329.110 Base-Backbone interact. energy: -0.843 local terms energy: -408.894340 where: bonds (distance) C4'-P energy: -76.967 bonds (distance) P-C4' energy: -90.702 flat angles C4'-P-C4' energy: -86.392 flat angles P-C4'-P energy: -59.171 tors. eta vs tors. theta energy: -95.663 Dist. restrs. and SS energy: 1.751 (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: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1056.983085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.983085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.551966 (E_RNA) where: Base-Base interactions energy: -691.110 where: short stacking energy: -311.369 Base-Backbone interact. energy: -0.446 local terms energy: -365.996292 where: bonds (distance) C4'-P energy: -70.705 bonds (distance) P-C4' energy: -77.580 flat angles C4'-P-C4' energy: -77.551 flat angles P-C4'-P energy: -53.351 tors. eta vs tors. theta energy: -86.809 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: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -999.299280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.299280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.292395 (E_RNA) where: Base-Base interactions energy: -643.436 where: short stacking energy: -275.787 Base-Backbone interact. energy: 0.458 local terms energy: -357.314510 where: bonds (distance) C4'-P energy: -68.712 bonds (distance) P-C4' energy: -80.338 flat angles C4'-P-C4' energy: -76.405 flat angles P-C4'-P energy: -61.662 tors. eta vs tors. theta energy: -70.197 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: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -979.764852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.764852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.071858 (E_RNA) where: Base-Base interactions energy: -631.456 where: short stacking energy: -290.168 Base-Backbone interact. energy: -0.836 local terms energy: -348.779740 where: bonds (distance) C4'-P energy: -76.230 bonds (distance) P-C4' energy: -67.792 flat angles C4'-P-C4' energy: -88.218 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -78.578 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -877.320781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.320781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.976657 (E_RNA) where: Base-Base interactions energy: -593.839 where: short stacking energy: -248.626 Base-Backbone interact. energy: -1.505 local terms energy: -282.633012 where: bonds (distance) C4'-P energy: -62.099 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -74.949 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -52.739 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: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -909.969780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.969780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.303761 (E_RNA) where: Base-Base interactions energy: -599.746 where: short stacking energy: -254.237 Base-Backbone interact. energy: -0.535 local terms energy: -314.022687 where: bonds (distance) C4'-P energy: -84.849 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -60.872 flat angles P-C4'-P energy: -49.301 tors. eta vs tors. theta energy: -66.795 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1539.817629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.817629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.159567 (E_RNA) where: Base-Base interactions energy: -1077.766 where: short stacking energy: -452.387 Base-Backbone interact. energy: -1.851 local terms energy: -464.541681 where: bonds (distance) C4'-P energy: -92.467 bonds (distance) P-C4' energy: -82.696 flat angles C4'-P-C4' energy: -103.068 flat angles P-C4'-P energy: -52.375 tors. eta vs tors. theta energy: -133.936 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: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1484.254215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.254215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.095060 (E_RNA) where: Base-Base interactions energy: -1025.381 where: short stacking energy: -432.707 Base-Backbone interact. energy: -0.637 local terms energy: -465.077192 where: bonds (distance) C4'-P energy: -80.629 bonds (distance) P-C4' energy: -92.476 flat angles C4'-P-C4' energy: -96.011 flat angles P-C4'-P energy: -61.348 tors. eta vs tors. theta energy: -134.613 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: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1363.633542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.633542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.355805 (E_RNA) where: Base-Base interactions energy: -933.404 where: short stacking energy: -381.640 Base-Backbone interact. energy: 1.535 local terms energy: -433.486522 where: bonds (distance) C4'-P energy: -80.046 bonds (distance) P-C4' energy: -94.635 flat angles C4'-P-C4' energy: -84.780 flat angles P-C4'-P energy: -46.912 tors. eta vs tors. theta energy: -127.114 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1337.913920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.913920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.406320 (E_RNA) where: Base-Base interactions energy: -920.131 where: short stacking energy: -373.114 Base-Backbone interact. energy: -1.988 local terms energy: -418.287320 where: bonds (distance) C4'-P energy: -67.385 bonds (distance) P-C4' energy: -81.223 flat angles C4'-P-C4' energy: -90.346 flat angles P-C4'-P energy: -59.757 tors. eta vs tors. theta energy: -119.577 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1141.412987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.412987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.892383 (E_RNA) where: Base-Base interactions energy: -769.038 where: short stacking energy: -339.383 Base-Backbone interact. energy: 0.339 local terms energy: -376.193555 where: bonds (distance) C4'-P energy: -69.368 bonds (distance) P-C4' energy: -78.042 flat angles C4'-P-C4' energy: -81.968 flat angles P-C4'-P energy: -49.888 tors. eta vs tors. theta energy: -96.927 Dist. restrs. and SS energy: 3.479 (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: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1100.041532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.041532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.643247 (E_RNA) where: Base-Base interactions energy: -708.667 where: short stacking energy: -305.532 Base-Backbone interact. energy: -1.923 local terms energy: -390.053553 where: bonds (distance) C4'-P energy: -76.955 bonds (distance) P-C4' energy: -90.112 flat angles C4'-P-C4' energy: -73.645 flat angles P-C4'-P energy: -62.747 tors. eta vs tors. theta energy: -86.595 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -974.307541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.307541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.017554 (E_RNA) where: Base-Base interactions energy: -625.265 where: short stacking energy: -277.580 Base-Backbone interact. energy: -0.657 local terms energy: -350.095499 where: bonds (distance) C4'-P energy: -72.339 bonds (distance) P-C4' energy: -74.954 flat angles C4'-P-C4' energy: -79.151 flat angles P-C4'-P energy: -50.668 tors. eta vs tors. theta energy: -72.984 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: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -952.339811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.339811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.371631 (E_RNA) where: Base-Base interactions energy: -584.742 where: short stacking energy: -255.639 Base-Backbone interact. energy: 0.971 local terms energy: -372.599755 where: bonds (distance) C4'-P energy: -78.442 bonds (distance) P-C4' energy: -80.911 flat angles C4'-P-C4' energy: -78.146 flat angles P-C4'-P energy: -68.385 tors. eta vs tors. theta energy: -66.716 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -896.876182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.876182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.579740 (E_RNA) where: Base-Base interactions energy: -598.191 where: short stacking energy: -264.983 Base-Backbone interact. energy: 0.277 local terms energy: -301.665821 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -74.201 flat angles C4'-P-C4' energy: -69.048 flat angles P-C4'-P energy: -47.376 tors. eta vs tors. theta energy: -59.476 Dist. restrs. and SS energy: 2.704 (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: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -915.973050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.973050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.053498 (E_RNA) where: Base-Base interactions energy: -616.837 where: short stacking energy: -266.666 Base-Backbone interact. energy: -0.550 local terms energy: -300.666328 where: bonds (distance) C4'-P energy: -67.094 bonds (distance) P-C4' energy: -69.065 flat angles C4'-P-C4' energy: -72.061 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1560.827234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.827234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.015513 (E_RNA) where: Base-Base interactions energy: -1098.514 where: short stacking energy: -454.488 Base-Backbone interact. energy: 1.422 local terms energy: -467.923343 where: bonds (distance) C4'-P energy: -85.961 bonds (distance) P-C4' energy: -87.113 flat angles C4'-P-C4' energy: -93.612 flat angles P-C4'-P energy: -61.991 tors. eta vs tors. theta energy: -139.246 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1464.983584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.983584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.134958 (E_RNA) where: Base-Base interactions energy: -1012.232 where: short stacking energy: -427.741 Base-Backbone interact. energy: -1.269 local terms energy: -460.633798 where: bonds (distance) C4'-P energy: -80.854 bonds (distance) P-C4' energy: -84.329 flat angles C4'-P-C4' energy: -97.474 flat angles P-C4'-P energy: -65.095 tors. eta vs tors. theta energy: -132.883 Dist. restrs. and SS energy: 9.151 (S_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: 484 Temperature: 1.000000 Total energy: -1362.337236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.337236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.775937 (E_RNA) where: Base-Base interactions energy: -920.901 where: short stacking energy: -413.779 Base-Backbone interact. energy: -2.809 local terms energy: -440.066266 where: bonds (distance) C4'-P energy: -81.323 bonds (distance) P-C4' energy: -81.921 flat angles C4'-P-C4' energy: -90.151 flat angles P-C4'-P energy: -59.734 tors. eta vs tors. theta energy: -126.937 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1323.838149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.838149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.131981 (E_RNA) where: Base-Base interactions energy: -884.453 where: short stacking energy: -380.985 Base-Backbone interact. energy: 2.385 local terms energy: -443.063515 where: bonds (distance) C4'-P energy: -79.823 bonds (distance) P-C4' energy: -84.682 flat angles C4'-P-C4' energy: -96.300 flat angles P-C4'-P energy: -61.790 tors. eta vs tors. theta energy: -120.468 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1173.968480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.968480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.557780 (E_RNA) where: Base-Base interactions energy: -794.656 where: short stacking energy: -362.864 Base-Backbone interact. energy: -1.893 local terms energy: -381.008122 where: bonds (distance) C4'-P energy: -75.313 bonds (distance) P-C4' energy: -73.074 flat angles C4'-P-C4' energy: -83.530 flat angles P-C4'-P energy: -49.589 tors. eta vs tors. theta energy: -99.503 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1011.416773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.416773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.117723 (E_RNA) where: Base-Base interactions energy: -649.126 where: short stacking energy: -287.179 Base-Backbone interact. energy: -2.785 local terms energy: -360.206173 where: bonds (distance) C4'-P energy: -81.656 bonds (distance) P-C4' energy: -70.238 flat angles C4'-P-C4' energy: -87.599 flat angles P-C4'-P energy: -50.399 tors. eta vs tors. theta energy: -70.315 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: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -980.751125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.751125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.551692 (E_RNA) where: Base-Base interactions energy: -653.448 where: short stacking energy: -282.349 Base-Backbone interact. energy: 6.331 local terms energy: -335.434150 where: bonds (distance) C4'-P energy: -65.271 bonds (distance) P-C4' energy: -69.133 flat angles C4'-P-C4' energy: -83.842 flat angles P-C4'-P energy: -49.352 tors. eta vs tors. theta energy: -67.836 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -933.792991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.792991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.566161 (E_RNA) where: Base-Base interactions energy: -588.047 where: short stacking energy: -265.498 Base-Backbone interact. energy: 0.701 local terms energy: -352.219677 where: bonds (distance) C4'-P energy: -82.301 bonds (distance) P-C4' energy: -72.315 flat angles C4'-P-C4' energy: -70.622 flat angles P-C4'-P energy: -61.326 tors. eta vs tors. theta energy: -65.655 Dist. restrs. and SS energy: 5.773 (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: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -897.553205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.553205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.743637 (E_RNA) where: Base-Base interactions energy: -609.163 where: short stacking energy: -265.232 Base-Backbone interact. energy: -0.824 local terms energy: -291.756806 where: bonds (distance) C4'-P energy: -64.652 bonds (distance) P-C4' energy: -67.010 flat angles C4'-P-C4' energy: -70.801 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -60.301 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: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -847.207043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.207043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.263596 (E_RNA) where: Base-Base interactions energy: -541.554 where: short stacking energy: -236.264 Base-Backbone interact. energy: 2.127 local terms energy: -308.836307 where: bonds (distance) C4'-P energy: -66.160 bonds (distance) P-C4' energy: -69.095 flat angles C4'-P-C4' energy: -88.877 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1571.591448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.591448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.679003 (E_RNA) where: Base-Base interactions energy: -1088.806 where: short stacking energy: -456.739 Base-Backbone interact. energy: -2.415 local terms energy: -484.457795 where: bonds (distance) C4'-P energy: -92.537 bonds (distance) P-C4' energy: -85.660 flat angles C4'-P-C4' energy: -104.176 flat angles P-C4'-P energy: -63.123 tors. eta vs tors. theta energy: -138.962 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1487.671369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.671369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.597966 (E_RNA) where: Base-Base interactions energy: -1036.252 where: short stacking energy: -451.567 Base-Backbone interact. energy: -1.640 local terms energy: -459.706856 where: bonds (distance) C4'-P energy: -78.424 bonds (distance) P-C4' energy: -86.671 flat angles C4'-P-C4' energy: -89.408 flat angles P-C4'-P energy: -66.822 tors. eta vs tors. theta energy: -138.382 Dist. restrs. and SS energy: 9.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1358.963346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.963346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.409990 (E_RNA) where: Base-Base interactions energy: -913.554 where: short stacking energy: -404.395 Base-Backbone interact. energy: -2.632 local terms energy: -443.223351 where: bonds (distance) C4'-P energy: -81.822 bonds (distance) P-C4' energy: -87.410 flat angles C4'-P-C4' energy: -84.197 flat angles P-C4'-P energy: -61.248 tors. eta vs tors. theta energy: -128.547 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: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1360.342974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.342974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.386850 (E_RNA) where: Base-Base interactions energy: -946.188 where: short stacking energy: -372.992 Base-Backbone interact. energy: -1.081 local terms energy: -416.117920 where: bonds (distance) C4'-P energy: -76.654 bonds (distance) P-C4' energy: -81.373 flat angles C4'-P-C4' energy: -90.499 flat angles P-C4'-P energy: -46.929 tors. eta vs tors. theta energy: -120.663 Dist. restrs. and SS energy: 3.044 (S_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: 485 Temperature: 1.100000 Total energy: -1160.619483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.619483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.690441 (E_RNA) where: Base-Base interactions energy: -792.672 where: short stacking energy: -342.033 Base-Backbone interact. energy: -1.516 local terms energy: -368.502587 where: bonds (distance) C4'-P energy: -59.808 bonds (distance) P-C4' energy: -74.499 flat angles C4'-P-C4' energy: -80.694 flat angles P-C4'-P energy: -62.230 tors. eta vs tors. theta energy: -91.271 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: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1103.783622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.783622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.975923 (E_RNA) where: Base-Base interactions energy: -710.543 where: short stacking energy: -320.499 Base-Backbone interact. energy: 4.056 local terms energy: -398.488825 where: bonds (distance) C4'-P energy: -69.136 bonds (distance) P-C4' energy: -91.591 flat angles C4'-P-C4' energy: -79.621 flat angles P-C4'-P energy: -68.103 tors. eta vs tors. theta energy: -90.038 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -997.788615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.788615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.506502 (E_RNA) where: Base-Base interactions energy: -638.602 where: short stacking energy: -291.860 Base-Backbone interact. energy: -1.068 local terms energy: -361.836727 where: bonds (distance) C4'-P energy: -79.381 bonds (distance) P-C4' energy: -70.814 flat angles C4'-P-C4' energy: -79.854 flat angles P-C4'-P energy: -53.400 tors. eta vs tors. theta energy: -78.388 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -933.512655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.512655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.572864 (E_RNA) where: Base-Base interactions energy: -609.189 where: short stacking energy: -267.616 Base-Backbone interact. energy: 0.117 local terms energy: -327.500951 where: bonds (distance) C4'-P energy: -60.932 bonds (distance) P-C4' energy: -67.478 flat angles C4'-P-C4' energy: -86.297 flat angles P-C4'-P energy: -41.465 tors. eta vs tors. theta energy: -71.329 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -939.221272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.221272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.527696 (E_RNA) where: Base-Base interactions energy: -590.153 where: short stacking energy: -254.085 Base-Backbone interact. energy: -0.848 local terms energy: -351.526631 where: bonds (distance) C4'-P energy: -68.779 bonds (distance) P-C4' energy: -85.861 flat angles C4'-P-C4' energy: -72.685 flat angles P-C4'-P energy: -59.021 tors. eta vs tors. theta energy: -65.181 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -883.871767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.871767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.829119 (E_RNA) where: Base-Base interactions energy: -544.594 where: short stacking energy: -240.511 Base-Backbone interact. energy: -1.835 local terms energy: -339.400396 where: bonds (distance) C4'-P energy: -71.035 bonds (distance) P-C4' energy: -84.319 flat angles C4'-P-C4' energy: -73.629 flat angles P-C4'-P energy: -53.662 tors. eta vs tors. theta energy: -56.755 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1566.200120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.200120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.325739 (E_RNA) where: Base-Base interactions energy: -1085.757 where: short stacking energy: -443.812 Base-Backbone interact. energy: -1.723 local terms energy: -482.846010 where: bonds (distance) C4'-P energy: -84.188 bonds (distance) P-C4' energy: -85.807 flat angles C4'-P-C4' energy: -104.386 flat angles P-C4'-P energy: -71.082 tors. eta vs tors. theta energy: -137.383 Dist. restrs. and SS energy: 4.126 (S_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: 486 Temperature: 0.950000 Total energy: -1491.340865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.340865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.405033 (E_RNA) where: Base-Base interactions energy: -1030.813 where: short stacking energy: -459.001 Base-Backbone interact. energy: -2.154 local terms energy: -468.437321 where: bonds (distance) C4'-P energy: -82.737 bonds (distance) P-C4' energy: -86.292 flat angles C4'-P-C4' energy: -99.518 flat angles P-C4'-P energy: -63.989 tors. eta vs tors. theta energy: -135.901 Dist. restrs. and SS energy: 10.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1348.506373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.506373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.865480 (E_RNA) where: Base-Base interactions energy: -891.452 where: short stacking energy: -382.771 Base-Backbone interact. energy: -2.323 local terms energy: -455.090564 where: bonds (distance) C4'-P energy: -86.265 bonds (distance) P-C4' energy: -91.826 flat angles C4'-P-C4' energy: -98.633 flat angles P-C4'-P energy: -63.288 tors. eta vs tors. theta energy: -115.079 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1340.615612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.615612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.184755 (E_RNA) where: Base-Base interactions energy: -927.829 where: short stacking energy: -392.914 Base-Backbone interact. energy: 2.507 local terms energy: -417.863010 where: bonds (distance) C4'-P energy: -65.057 bonds (distance) P-C4' energy: -75.091 flat angles C4'-P-C4' energy: -90.304 flat angles P-C4'-P energy: -56.482 tors. eta vs tors. theta energy: -130.929 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: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1174.950122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.950122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.866053 (E_RNA) where: Base-Base interactions energy: -784.739 where: short stacking energy: -351.087 Base-Backbone interact. energy: -3.724 local terms energy: -388.403111 where: bonds (distance) C4'-P energy: -69.782 bonds (distance) P-C4' energy: -81.866 flat angles C4'-P-C4' energy: -80.912 flat angles P-C4'-P energy: -60.725 tors. eta vs tors. theta energy: -95.119 Dist. restrs. and SS energy: 1.916 (S_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: 486 Temperature: 1.150000 Total energy: -1062.669698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.669698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.369161 (E_RNA) where: Base-Base interactions energy: -680.005 where: short stacking energy: -309.048 Base-Backbone interact. energy: -1.537 local terms energy: -381.826220 where: bonds (distance) C4'-P energy: -78.109 bonds (distance) P-C4' energy: -84.199 flat angles C4'-P-C4' energy: -71.210 flat angles P-C4'-P energy: -48.229 tors. eta vs tors. theta energy: -100.079 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: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -999.616583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.616583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.762606 (E_RNA) where: Base-Base interactions energy: -631.793 where: short stacking energy: -291.158 Base-Backbone interact. energy: -4.425 local terms energy: -368.544784 where: bonds (distance) C4'-P energy: -80.838 bonds (distance) P-C4' energy: -72.560 flat angles C4'-P-C4' energy: -85.321 flat angles P-C4'-P energy: -51.210 tors. eta vs tors. theta energy: -78.615 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -976.747750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.747750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.387066 (E_RNA) where: Base-Base interactions energy: -635.585 where: short stacking energy: -283.569 Base-Backbone interact. energy: -1.612 local terms energy: -341.190090 where: bonds (distance) C4'-P energy: -51.313 bonds (distance) P-C4' energy: -83.788 flat angles C4'-P-C4' energy: -84.579 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -73.246 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -903.733136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.733136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.199256 (E_RNA) where: Base-Base interactions energy: -577.411 where: short stacking energy: -248.158 Base-Backbone interact. energy: -1.532 local terms energy: -328.255386 where: bonds (distance) C4'-P energy: -65.821 bonds (distance) P-C4' energy: -85.187 flat angles C4'-P-C4' energy: -68.701 flat angles P-C4'-P energy: -49.951 tors. eta vs tors. theta energy: -58.595 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -885.958168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.958168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.789153 (E_RNA) where: Base-Base interactions energy: -583.363 where: short stacking energy: -242.311 Base-Backbone interact. energy: -3.634 local terms energy: -309.791566 where: bonds (distance) C4'-P energy: -67.333 bonds (distance) P-C4' energy: -61.588 flat angles C4'-P-C4' energy: -70.831 flat angles P-C4'-P energy: -51.999 tors. eta vs tors. theta energy: -58.040 Dist. restrs. and SS energy: 10.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1563.254856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.254856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.883953 (E_RNA) where: Base-Base interactions energy: -1096.554 where: short stacking energy: -457.951 Base-Backbone interact. energy: -2.768 local terms energy: -467.561787 where: bonds (distance) C4'-P energy: -81.875 bonds (distance) P-C4' energy: -93.119 flat angles C4'-P-C4' energy: -98.886 flat angles P-C4'-P energy: -54.409 tors. eta vs tors. theta energy: -139.272 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: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1491.452938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.452938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.275348 (E_RNA) where: Base-Base interactions energy: -1019.173 where: short stacking energy: -431.973 Base-Backbone interact. energy: -1.915 local terms energy: -480.187573 where: bonds (distance) C4'-P energy: -84.455 bonds (distance) P-C4' energy: -96.920 flat angles C4'-P-C4' energy: -101.668 flat angles P-C4'-P energy: -63.108 tors. eta vs tors. theta energy: -134.036 Dist. restrs. and SS energy: 9.822 (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: 487 Temperature: 1.000000 Total energy: -1385.226456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.226456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.746342 (E_RNA) where: Base-Base interactions energy: -928.271 where: short stacking energy: -411.427 Base-Backbone interact. energy: -2.887 local terms energy: -454.588534 where: bonds (distance) C4'-P energy: -85.847 bonds (distance) P-C4' energy: -63.291 flat angles C4'-P-C4' energy: -100.028 flat angles P-C4'-P energy: -76.458 tors. eta vs tors. theta energy: -128.964 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: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1335.217954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.217954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.249455 (E_RNA) where: Base-Base interactions energy: -903.335 where: short stacking energy: -380.945 Base-Backbone interact. energy: -1.301 local terms energy: -434.613599 where: bonds (distance) C4'-P energy: -90.518 bonds (distance) P-C4' energy: -85.167 flat angles C4'-P-C4' energy: -85.275 flat angles P-C4'-P energy: -59.924 tors. eta vs tors. theta energy: -113.730 Dist. restrs. and SS energy: 4.032 (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: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1155.998799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.998799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.393633 (E_RNA) where: Base-Base interactions energy: -791.457 where: short stacking energy: -341.404 Base-Backbone interact. energy: -1.021 local terms energy: -367.916096 where: bonds (distance) C4'-P energy: -74.360 bonds (distance) P-C4' energy: -78.528 flat angles C4'-P-C4' energy: -77.341 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -85.060 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1058.135641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.135641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.901204 (E_RNA) where: Base-Base interactions energy: -688.195 where: short stacking energy: -307.633 Base-Backbone interact. energy: -1.263 local terms energy: -369.443815 where: bonds (distance) C4'-P energy: -93.920 bonds (distance) P-C4' energy: -78.598 flat angles C4'-P-C4' energy: -76.856 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -79.256 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: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -989.882973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.882973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.404772 (E_RNA) where: Base-Base interactions energy: -631.694 where: short stacking energy: -295.677 Base-Backbone interact. energy: 2.318 local terms energy: -363.028413 where: bonds (distance) C4'-P energy: -82.076 bonds (distance) P-C4' energy: -81.843 flat angles C4'-P-C4' energy: -74.517 flat angles P-C4'-P energy: -46.130 tors. eta vs tors. theta energy: -78.463 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -976.341771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.341771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.020355 (E_RNA) where: Base-Base interactions energy: -623.310 where: short stacking energy: -276.815 Base-Backbone interact. energy: -0.603 local terms energy: -353.107691 where: bonds (distance) C4'-P energy: -73.603 bonds (distance) P-C4' energy: -79.292 flat angles C4'-P-C4' energy: -78.050 flat angles P-C4'-P energy: -46.806 tors. eta vs tors. theta energy: -75.357 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: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -905.893618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.893618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.899499 (E_RNA) where: Base-Base interactions energy: -588.702 where: short stacking energy: -256.448 Base-Backbone interact. energy: -1.210 local terms energy: -317.987455 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -65.605 flat angles C4'-P-C4' energy: -82.877 flat angles P-C4'-P energy: -46.673 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -877.165811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.165811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.779179 (E_RNA) where: Base-Base interactions energy: -572.284 where: short stacking energy: -254.564 Base-Backbone interact. energy: -0.758 local terms energy: -307.737152 where: bonds (distance) C4'-P energy: -69.741 bonds (distance) P-C4' energy: -68.722 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -42.985 tors. eta vs tors. theta energy: -61.838 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)